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

• ChemBase ID: 221050
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N1c3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(27-14-10-16-5-1-4-8-21(16)27)9-12-24-23(29)26-13-11-18-17-6-2-3-7-19(17)25-20(18)15-26/h1-8,25H,9-15H2,(H,24,29)
• InChIKey: QCQPQCRVWSKQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276960
• PubChem CID: 42507175

CALCULATED PROPERTIES

• Acid pKa: 15.019236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1435716
• LogD (pH = 7.4): 2.1435716
• Log P: 2.1435716
• Molar Refractivity: 112.2057 cm^3
• Polarizability: 43.77991 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