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

• ChemBase ID: 216770
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CCC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCCC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c1-3-8-20(27)26-14-13-16-15-9-4-6-11-18(15)24-21(16)23(26)17-10-5-7-12-19(17)25(2)22(23)28/h4-7,9-12,24H,3,8,13-14H2,1-2H3
• InChIKey: KBPZJBRTXRXSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272680
• PubChem CID: 16406977

CALCULATED PROPERTIES

• Acid pKa: 14.886039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.022066
• LogD (pH = 7.4): 3.022066
• Log P: 3.0220664
• Molar Refractivity: 108.3168 cm^3
• Polarizability: 42.646137 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