Chemical : (2-Ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
Casrn : 101940-94-7 |
MolName : (2-Ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C24H28N2O5 |
Smiles : CCN(CC1)C(COC(c(cc2OC)cc(OC)c2OC)=O)c2c1c(cccc1)c1[nH]2.Cl |
InChI : InChI=1S/C24H28N2O5.ClH/c1-5-26-11-10-17-16-8-6-7-9-18(16)25-22(17)19(26)14-31-24(27)15-12-20(28-2)23(30-4)21(13-15)29-3;/h6-9,12-13,19,25H,5,10-11,14H2,1-4H3;1H/t19-;/m0./s1 |
InChIK : ZAIMVHROCQMFNA-FYZYNONXSA-N |
CanonicalSyTyLFy : b0bf6de39b1e37b7 |
TotalMolweight : 460.956 |
Molweight : 424.495 |
MonoisotopicMass : 424.199823 |
CLogP : 3.504 |
CLogS : -3.526 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 328.32 |
Relative PSA : 0.21497 |
PolarSurfaceArea : 73.02 |
Druglikeness : 4.373 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.35077 |
Molecular Complexity : 0.89119 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 14 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
2 Click to Load Molecule - (2-Ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
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