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

• ChemBase ID: 221110
• Molecular Formular: C25H26ClN5O3
• Molecular Mass: 479.95864
• Monoisotopic Mass: 479.1724174
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CCN(C(=O)NCC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)C2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CNC(=O)N1CCc3c(C1)[nH]c1c3cc(cc1)Cl)c[nH]2
• InChI: InChI=1S/C25H26ClN5O3/c1-34-17-3-5-21-19(11-17)15(12-28-21)6-8-27-24(32)13-29-25(33)31-9-7-18-20-10-16(26)2-4-22(20)30-23(18)14-31/h2-5,10-12,28,30H,6-9,13-14H2,1H3,(H,27,32)(H,29,33)
• InChIKey: MCNVBBAXDVJAHH-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-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164277020
• PubChem CID: 42507236

CALCULATED PROPERTIES

• Acid pKa: 14.176144
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.5433056
• LogD (pH = 7.4): 2.5433054
• Log P: 2.5433056
• Molar Refractivity: 131.2445 cm^3
• Polarizability: 52.253498 Å^3
• Polar Surface Area: 102.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds