6'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 215102
• Molecular Formular: C19H17N3O
• Molecular Mass: 303.35778
• Monoisotopic Mass: 303.13716218
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)Nc2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)c1CCNC3(c1[nH]2)C(=O)Nc1c3cccc1
• InChI: InChI=1S/C19H17N3O/c1-11-6-7-15-13(10-11)12-8-9-20-19(17(12)21-15)14-4-2-3-5-16(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)
• InChIKey: LQUFCEDIAFHNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 6'-methyl-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164271012
• PubChem CID: 3161230

CALCULATED PROPERTIES

• Acid pKa: 12.29685
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7721751
• LogD (pH = 7.4): 2.8503644
• Log P: 2.9163747
• Molar Refractivity: 91.4483 cm^3
• Polarizability: 35.467415 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds