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

• ChemBase ID: 217013
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)N(c2c1cccc2)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)C)C
• InChI: InChI=1S/C24H27N3O/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3
• InChIKey: KPZXMRQFCOQRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272923
• PubChem CID: 16407156

CALCULATED PROPERTIES

• Acid pKa: 16.235306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2251525
• LogD (pH = 7.4): 4.321935
• Log P: 4.391359
• Molar Refractivity: 112.9864 cm^3
• Polarizability: 44.698658 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds