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

• ChemBase ID: 220594
• Molecular Formular: C28H33N5O2
• Molecular Mass: 471.59392
• Monoisotopic Mass: 471.26342532
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCCCC(=O)NCCc1c[nH]c3c1cccc3)C2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H33N5O2/c34-27(29-16-13-20-18-31-24-10-5-3-8-21(20)24)12-2-1-7-15-30-28(35)33-17-14-23-22-9-4-6-11-25(22)32-26(23)19-33/h3-6,8-11,18,31-32H,1-2,7,12-17,19H2,(H,29,34)(H,30,35)
• InChIKey: ARGMFMKUOGNLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276504
• PubChem CID: 42506593

CALCULATED PROPERTIES

• Acid pKa: 15.009443
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 3.5117426
• LogD (pH = 7.4): 3.5117433
• Log P: 3.5117433
• Molar Refractivity: 138.6329 cm^3
• Polarizability: 55.28695 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds