Chemical : (1-{2-[Methyl(phenyl)amino]ethyl}-1H-indol-3-yl)acetic acid
Casrn : 138769-41-2 |
MolName : (1-{2-[Methyl(phenyl)amino]ethyl}-1H-indol-3-yl)acetic acid |
MolecularFormula : C19H20N2O2 |
Smiles : CN(CCn1c(cccc2)c2c(CC(O)=O)c1)c1ccccc1 |
InChI : InChI=1S/C19H20N2O2/c1-20(16-7-3-2-4-8-16)11-12-21-14-15(13-19(22)23)17-9-5-6-10-18(17)21/h2-10,14H,11-13H2,1H3,(H,22,23) |
InChIK : IEOXNPAGZQCCJJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : e31efd1b5a2869ce |
TotalMolweight : 308.38 |
Molweight : 308.38 |
MonoisotopicMass : 308.152478 |
CLogP : 2.5561 |
CLogS : -2.755 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 244.76 |
Relative PSA : 0.14937 |
PolarSurfaceArea : 45.47 |
Druglikeness : 4.0552 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56522 |
Molecula Flexibility : 0.57201 |
Molecular Complexity : 0.78992 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |