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

• ChemBase ID: 220202
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CC(C)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C3(c1[nH]2)c1ccccc1N(C3=O)C)C(=O)CC(C)C
• InChI: InChI=1S/C25H27N3O3/c1-15(2)13-22(29)28-12-11-17-18-14-16(31-4)9-10-20(18)26-23(17)25(28)19-7-5-6-8-21(19)27(3)24(25)30/h5-10,14-15,26H,11-13H2,1-4H3
• InChIKey: LURAMNMOTAOZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276112
• PubChem CID: 17020172

CALCULATED PROPERTIES

• Acid pKa: 15.214849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.151414
• LogD (pH = 7.4): 3.1514142
• Log P: 3.1514142
• Molar Refractivity: 119.3286 cm^3
• Polarizability: 46.993702 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds