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

• ChemBase ID: 220617
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C2
• Canonical SMILES: COc1cc(NC(=O)CCNC(=O)N2CCc3c(C2)[nH]c2c3cccc2)cc(c1OC)OC
• InChI: InChI=1S/C24H28N4O5/c1-31-20-12-15(13-21(32-2)23(20)33-3)26-22(29)8-10-25-24(30)28-11-9-17-16-6-4-5-7-18(16)27-19(17)14-28/h4-7,12-13,27H,8-11,14H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: VOELFYYDBOWSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276527
• PubChem CID: 42506620

CALCULATED PROPERTIES

• Acid pKa: 13.785392
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7666032
• LogD (pH = 7.4): 1.766603
• Log P: 1.7666032
• Molar Refractivity: 125.1698 cm^3
• Polarizability: 48.383896 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds