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

• ChemBase ID: 220970
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)C2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCNC(=O)N1CCc3c(C1)[nH]c1c3cccc1)c[nH]2
• InChI: InChI=1S/C26H29N5O3/c1-34-18-6-7-22-21(14-18)17(15-29-22)8-11-27-25(32)9-12-28-26(33)31-13-10-20-19-4-2-3-5-23(19)30-24(20)16-31/h2-7,14-15,29-30H,8-13,16H2,1H3,(H,27,32)(H,28,33)
• InChIKey: YKJSJDDBXZFAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

Database IDs

• PubChem SID: 164276880
• PubChem CID: 42507076

CALCULATED PROPERTIES

• Acid pKa: 14.958559
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.1762736
• LogD (pH = 7.4): 2.1762736
• Log P: 2.1762736
• Molar Refractivity: 131.1391 cm^3
• Polarizability: 52.247185 Å^3
• Polar Surface Area: 102.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds