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

• ChemBase ID: 216582
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N4O2/c1-3-23-21(28)26-13-12-15-14-8-4-6-10-17(14)24-19(15)22(26)16-9-5-7-11-18(16)25(2)20(22)27/h4-11,24H,3,12-13H2,1-2H3,(H,23,28)
• InChIKey: XJZAVAREIRAVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272492
• PubChem CID: 16406865

CALCULATED PROPERTIES

• Acid pKa: 14.703311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1239002
• LogD (pH = 7.4): 2.1239002
• Log P: 2.1239002
• Molar Refractivity: 107.4109 cm^3
• Polarizability: 41.928894 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