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

• ChemBase ID: 216691
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O2/c1-2-7-19(26)25-13-12-15-14-8-3-5-10-17(14)23-20(15)22(25)16-9-4-6-11-18(16)24-21(22)27/h3-6,8-11,23H,2,7,12-13H2,1H3,(H,24,27)
• InChIKey: JADKJOGNVLNKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272601
• PubChem CID: 16406933

CALCULATED PROPERTIES

• Acid pKa: 12.272273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.158
• LogD (pH = 7.4): 3.1579947
• Log P: 3.1580002
• Molar Refractivity: 105.2009 cm^3
• Polarizability: 40.802128 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds