Chemical : (2-Nitrophenyl)[2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydro-1H-indol-1-yl]methanone
Casrn : 656257-19-1 |
MolName : (2-Nitrophenyl)[2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydro-1H-indol-1-yl]methanone |
MolecularFormula : C21H20N4O3 |
Smiles : CCCc1cnc(C(C2)N(C(c(cccc3)c3[N+]([O-])=O)=O)c3c2cccc3)[nH]1 |
InChI : InChI=1S/C21H20N4O3/c1-2-7-15-13-22-20(23-15)19-12-14-8-3-5-10-17(14)24(19)21(26)16-9-4-6-11-18(16)25(27)28/h3-6,8-11,13,19H,2,7,12H2,1H3,(H,22,23)/t19-/m0/s1 |
InChIK : OBVQLQNNURKQES-IBGZPJMESA-N |
CanonicalSyTyLFy : 8d01e6fffe8499f2 |
TotalMolweight : 376.415 |
Molweight : 376.415 |
MonoisotopicMass : 376.153541 |
CLogP : 2.9357 |
CLogS : -3.903 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 285.37 |
Relative PSA : 0.2522 |
PolarSurfaceArea : 94.81 |
Druglikeness : -4.4722 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.46429 |
Molecula Flexibility : 0.43591 |
Molecular Complexity : 0.91991 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Amides : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
2 Click to Load Molecule - (2-Nitrophenyl)[2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydro-1H-indol-1-yl]methanone
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