(1S,9R)-11-{[(3Z)-6-chloro-2-oxo-3-(phenylmethylidene)-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 218630
• Molecular Formular: C27H24ClN3O2
• Molecular Mass: 457.95136
• Monoisotopic Mass: 457.1557047
• SMILES: N1(C(=O)/C(=C\c2ccccc2)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Clc1ccc2c(c1)N(CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C(=O)/C/2=C\c1ccccc1
• InChI: InChI=1S/C27H24ClN3O2/c28-21-9-10-22-23(12-18-5-2-1-3-6-18)27(33)31(25(22)13-21)17-29-14-19-11-20(16-29)24-7-4-8-26(32)30(24)15-19/h1-10,12-13,19-20H,11,14-17H2/b23-12-
• InChIKey: KNRNSNIBOPHABH-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(3Z)-6-chloro-2-oxo-3-(phenylmethylidene)-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[(3Z)-6-chloro-2-oxo-3-(phenylmethylidene)indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164274540
• PubChem CID: 16408583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.984632
• LogD (pH = 7.4): 3.7476695
• Log P: 3.7751112
• Molar Refractivity: 132.7155 cm^3
• Polarizability: 49.839424 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds