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

• ChemBase ID: 215558
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)C)CCN1C(=O)C(CC)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cc(cc1)C)CC
• InChI: InChI=1S/C25H27N3O2/c1-4-16(5-2)23(29)28-13-12-17-18-14-15(3)10-11-20(18)26-22(17)25(28)19-8-6-7-9-21(19)27-24(25)30/h6-11,14,16,26H,4-5,12-13H2,1-3H3,(H,27,30)
• InChIKey: JPCIDDGBAXZVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271468
• PubChem CID: 16406134

CALCULATED PROPERTIES

• Acid pKa: 12.272747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.658976
• LogD (pH = 7.4): 4.658971
• Log P: 4.6589766
• Molar Refractivity: 119.4176 cm^3
• Polarizability: 46.256695 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds