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

• ChemBase ID: 217317
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)N(c2c1cccc2)CCCCC
• Canonical SMILES: CCCCCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)C
• InChI: InChI=1S/C24H27N3O/c1-3-4-7-14-27-21-9-6-5-8-19(21)24(23(27)28)22-17(12-13-25-24)18-15-16(2)10-11-20(18)26-22/h5-6,8-11,15,25-26H,3-4,7,12-14H2,1-2H3
• InChIKey: WBWIQHMHVDZSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273227
• PubChem CID: 16407385

CALCULATED PROPERTIES

• Acid pKa: 16.235306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3826976
• LogD (pH = 7.4): 4.479484
• Log P: 4.5489087
• Molar Refractivity: 113.0388 cm^3
• Polarizability: 44.69866 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds