N-ethyl-1,6'-dimethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

• ChemBase ID: 216391
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)C)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C23H24N4O2/c1-4-24-22(29)27-12-11-15-16-13-14(2)9-10-18(16)25-20(15)23(27)17-7-5-6-8-19(17)26(3)21(23)28/h5-10,13,25H,4,11-12H2,1-3H3,(H,24,29)
• InChIKey: JZPGYBHIXAPPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1,6'-dimethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide
• IUPAC Traditional name: N-ethyl-1,6'-dimethyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

Database IDs

• PubChem SID: 164272301
• PubChem CID: 16406747

CALCULATED PROPERTIES

• Acid pKa: 14.880312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6373217
• LogD (pH = 7.4): 2.6373217
• Log P: 2.6373217
• Molar Refractivity: 112.4521 cm^3
• Polarizability: 43.69318 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds