2-({6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(1H-indol-5-yl)acetamide

• ChemBase ID: 221271
• Molecular Formular: C22H20ClN5O2
• Molecular Mass: 421.8795
• Monoisotopic Mass: 421.13055259
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CCN(C(=O)NCC(=O)Nc1cc3c([nH]cc3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CNC(=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C22H20ClN5O2/c23-14-1-3-19-17(10-14)16-6-8-28(12-20(16)27-19)22(30)25-11-21(29)26-15-2-4-18-13(9-15)5-7-24-18/h1-5,7,9-10,24,27H,6,8,11-12H2,(H,25,30)(H,26,29)
• InChIKey: QFKBHHQSCGRMFH-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-(1H-indol-5-yl)acetamide
• IUPAC Traditional name: 2-{6-chloro-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-N-(1H-indol-5-yl)acetamide

Database IDs

• PubChem SID: 164277181
• PubChem CID: 42507426

CALCULATED PROPERTIES

• Acid pKa: 13.21762
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.705411
• LogD (pH = 7.4): 2.7054102
• Log P: 2.705411
• Molar Refractivity: 116.9721 cm^3
• Polarizability: 46.043896 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds