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

• ChemBase ID: 216323
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CC(C)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CC(CC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25N3O2/c1-15(2)14-21(28)27-13-12-17-16-8-4-6-10-19(16)25-22(17)24(27)18-9-5-7-11-20(18)26(3)23(24)29/h4-11,15,25H,12-14H2,1-3H3
• InChIKey: QKBMDXRZMUJTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164272233
• PubChem CID: 16406710

CALCULATED PROPERTIES

• Acid pKa: 14.886039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3090851
• LogD (pH = 7.4): 3.3090854
• Log P: 3.3090854
• Molar Refractivity: 112.8654 cm^3
• Polarizability: 44.49111 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds