6'-methoxy-2'-(4-methylbenzoyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 216747
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)c1ccc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C3(c1[nH]2)C(=O)Nc1c3cccc1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H23N3O3/c1-16-7-9-17(10-8-16)25(31)30-14-13-19-20-15-18(33-2)11-12-22(20)28-24(19)27(30)21-5-3-4-6-23(21)29-26(27)32/h3-12,15,28H,13-14H2,1-2H3,(H,29,32)
• InChIKey: ABZYUACNUMIIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-methoxy-2'-(4-methylbenzoyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 6'-methoxy-2'-(4-methylbenzoyl)-4',9'-dihydro-1H,3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272657
• PubChem CID: 16406963

CALCULATED PROPERTIES

• Acid pKa: 12.272481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2228203
• LogD (pH = 7.4): 4.2228146
• Log P: 4.2228203
• Molar Refractivity: 128.1479 cm^3
• Polarizability: 48.930405 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds