2-({6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 221034
• Molecular Formular: C24H24ClN5O2
• Molecular Mass: 449.93266
• Monoisotopic Mass: 449.16185271
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CCN(C(=O)NCC(=O)NCCc1c[nH]c3c1cccc3)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24ClN5O2/c25-16-5-6-21-19(11-16)18-8-10-30(14-22(18)29-21)24(32)28-13-23(31)26-9-7-15-12-27-20-4-2-1-3-17(15)20/h1-6,11-12,27,29H,7-10,13-14H2,(H,26,31)(H,28,32)
• InChIKey: XULADBGSQLQGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{6-chloro-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164276944
• PubChem CID: 42507155

CALCULATED PROPERTIES

• Acid pKa: 14.342928
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.7009768
• LogD (pH = 7.4): 2.7009768
• Log P: 2.7009768
• Molar Refractivity: 124.7813 cm^3
• Polarizability: 49.74107 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds