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

• ChemBase ID: 217355
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C)C(=O)N(c1c2cccc1)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C)C
• InChI: InChI=1S/C25H27N3O2/c1-16(2)12-14-27-22-11-7-5-9-20(22)25(24(27)30)23-19(13-15-28(25)17(3)29)18-8-4-6-10-21(18)26-23/h4-11,16,26H,12-15H2,1-3H3
• InChIKey: NZVHHPMIOJSJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273265
• PubChem CID: 16407411

CALCULATED PROPERTIES

• Acid pKa: 14.886038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4878798
• LogD (pH = 7.4): 3.4878798
• Log P: 3.4878798
• Molar Refractivity: 117.5111 cm^3
• Polarizability: 46.336075 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds