N-[(2-chlorophenyl)methyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase ID: 221031
• Molecular Formular: C22H23ClN4O2
• Molecular Mass: 410.89662
• Monoisotopic Mass: 410.15095368
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCc1c(Cl)cccc1)C2
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H23ClN4O2/c23-18-7-3-1-5-15(18)13-25-21(28)9-11-24-22(29)27-12-10-17-16-6-2-4-8-19(16)26-20(17)14-27/h1-8,26H,9-14H2,(H,24,29)(H,25,28)
• InChIKey: SNQSVOOXBXQNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164276941
• PubChem CID: 42507150

CALCULATED PROPERTIES

• Acid pKa: 14.433719
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5505662
• LogD (pH = 7.4): 2.5505664
• Log P: 2.5505664
• Molar Refractivity: 113.6392 cm^3
• Polarizability: 44.536057 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds