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

• ChemBase ID: 216909
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C)C(=O)N(c1c2cccc1)CC(C)C
• Canonical SMILES: CC(CN1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C)C
• InChI: InChI=1S/C24H25N3O2/c1-15(2)14-26-21-11-7-5-9-19(21)24(23(26)29)22-18(12-13-27(24)16(3)28)17-8-4-6-10-20(17)25-22/h4-11,15,25H,12-14H2,1-3H3
• InChIKey: VFSWLZXSVSPJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272819
• PubChem CID: 16407076

CALCULATED PROPERTIES

• Acid pKa: 14.886038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.121265
• LogD (pH = 7.4): 3.121265
• Log P: 3.121265
• Molar Refractivity: 112.8331 cm^3
• Polarizability: 44.490936 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