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

• ChemBase ID: 216662
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)N(c2c1cccc2)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCNC3(c1[nH]2)c1ccccc1N(C3=O)C
• InChI: InChI=1S/C20H19N3O/c1-12-7-8-16-14(11-12)13-9-10-21-20(18(13)22-16)15-5-3-4-6-17(15)23(2)19(20)24/h3-8,11,21-22H,9-10H2,1-2H3
• InChIKey: VAGBRPGRCANJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6'-dimethyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 1,6'-dimethyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272572
• PubChem CID: 16406917

CALCULATED PROPERTIES

• Acid pKa: 16.23531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6120657
• LogD (pH = 7.4): 2.7106698
• Log P: 2.7804408
• Molar Refractivity: 94.5642 cm^3
• Polarizability: 37.312943 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds