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

• ChemBase ID: 217221
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)CCC
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1ccccc1N(C3=O)CCC)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4O2/c1-3-14-27-20-12-8-6-10-18(20)24(22(27)29)21-17(13-15-28(24)23(30)25-4-2)16-9-5-7-11-19(16)26-21/h5-12,26H,3-4,13-15H2,1-2H3,(H,25,30)
• InChIKey: SBGOEDUILISTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273131
• PubChem CID: 16407319

CALCULATED PROPERTIES

• Acid pKa: 14.727758
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0032306
• LogD (pH = 7.4): 3.0032306
• Log P: 3.0032306
• Molar Refractivity: 116.6835 cm^3
• Polarizability: 45.616703 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds