2-amino-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)propanamide

• ChemBase ID: 187315
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)Nc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C18H19N3O2/c1-23-14-8-6-13(7-9-14)21-18(22)16(19)10-12-11-20-17-5-3-2-4-15(12)17/h2-9,11,16,20H,10,19H2,1H3,(H,21,22)
• InChIKey: PMOGDVNFBDYZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)propanamide
• IUPAC Traditional name: 2-amino-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)propanamide

Database IDs

• PubChem SID: 164243225
• PubChem CID: 582723

CALCULATED PROPERTIES

• Acid pKa: 13.833117
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.103766985
• LogD (pH = 7.4): 1.7981013
• Log P: 2.4530077
• Molar Refractivity: 90.9433 cm^3
• Polarizability: 35.913303 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds