2'-acetyl-N-ethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1-carboxamide

• ChemBase ID: 218658
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cccc2)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C
• InChI: InChI=1S/C23H22N4O3/c1-3-24-22(30)27-19-11-7-5-9-17(19)23(21(27)29)20-16(12-13-26(23)14(2)28)15-8-4-6-10-18(15)25-20/h4-11,25H,3,12-13H2,1-2H3,(H,24,30)
• InChIKey: CINSMJVZGUPNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-acetyl-N-ethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1-carboxamide
• IUPAC Traditional name: 2'-acetyl-N-ethyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-1-carboxamide

Database IDs

• PubChem SID: 164274568
• PubChem CID: 16408611

CALCULATED PROPERTIES

• Acid pKa: 14.7770605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8888324
• LogD (pH = 7.4): 1.8888324
• Log P: 1.8888324
• Molar Refractivity: 112.0801 cm^3
• Polarizability: 43.831017 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds