N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 220895
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1c3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(26-12-9-15-5-1-4-8-20(15)26)13-23-22(28)25-11-10-17-16-6-2-3-7-18(16)24-19(17)14-25/h1-8,24H,9-14H2,(H,23,28)
• InChIKey: UPHACBRAOHXONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164276805
• PubChem CID: 42506981

CALCULATED PROPERTIES

• Acid pKa: 14.226614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9065589
• LogD (pH = 7.4): 1.9065588
• Log P: 1.9065589
• Molar Refractivity: 107.5063 cm^3
• Polarizability: 41.935905 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds