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

• ChemBase ID: 221078
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)NC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-16-8-6-15(7-9-16)24-21(27)10-12-23-22(28)26-13-11-18-17-4-2-3-5-19(17)25-20(18)14-26/h2-9,25H,10-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: IMILAMIMUUPUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276988
• PubChem CID: 42507199

CALCULATED PROPERTIES

• Acid pKa: 14.483237
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0819457
• LogD (pH = 7.4): 2.0819457
• Log P: 2.0819457
• Molar Refractivity: 112.2434 cm^3
• Polarizability: 43.33787 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds