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

• ChemBase ID: 215968
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N4O2/c1-2-22-20(27)25-12-11-14-13-7-3-5-9-16(13)23-18(14)21(25)15-8-4-6-10-17(15)24-19(21)26/h3-10,23H,2,11-12H2,1H3,(H,22,27)(H,24,26)
• InChIKey: FBMOLVYEYCDBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271878
• PubChem CID: 16406461

CALCULATED PROPERTIES

• Acid pKa: 12.270225
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.259834
• LogD (pH = 7.4): 2.2598286
• Log P: 2.259834
• Molar Refractivity: 104.295 cm^3
• Polarizability: 40.086075 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds