2-{[2-(1H-indol-3-yl)ethyl]amino}-3-[(4-methoxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 219462
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: [nH]1cc(c2c1cccc2)CCNC(CC(=O)Nc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(C(=O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-28-16-8-6-15(7-9-16)24-20(25)12-19(21(26)27)22-11-10-14-13-23-18-5-3-2-4-17(14)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: YWRHZEJRMBWNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-indol-3-yl)ethyl]amino}-3-[(4-methoxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 2-{[2-(1H-indol-3-yl)ethyl]amino}-3-[(4-methoxyphenyl)carbamoyl]propanoic acid

Database IDs

• PubChem SID: 164275372
• PubChem CID: 16409367

CALCULATED PROPERTIES

• Acid pKa: 1.6374362
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.12914672
• LogD (pH = 7.4): 0.12838401
• Log P: 0.12915815
• Molar Refractivity: 106.5019 cm^3
• Polarizability: 41.843224 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds