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

• ChemBase ID: 220767
• Molecular Formular: C26H28ClN5O2
• Molecular Mass: 477.98582
• Monoisotopic Mass: 477.19315284
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CCN(C(=O)NCCCC(=O)NCCc1c[nH]c3c1cccc3)C2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C26H28ClN5O2/c27-18-7-8-23-21(14-18)20-10-13-32(16-24(20)31-23)26(34)29-11-3-6-25(33)28-12-9-17-15-30-22-5-2-1-4-19(17)22/h1-2,4-5,7-8,14-15,30-31H,3,6,9-13,16H2,(H,28,33)(H,29,34)
• InChIKey: YJQRTRIWBINFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276677
• PubChem CID: 42506816

CALCULATED PROPERTIES

• Acid pKa: 14.602503
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 3.2266505
• LogD (pH = 7.4): 3.2266507
• Log P: 3.2266507
• Molar Refractivity: 134.2357 cm^3
• Polarizability: 53.428288 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds