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

• ChemBase ID: 256456
• Molecular Formular: C18H15Cl2N3O3
• Molecular Mass: 392.236
• Monoisotopic Mass: 391.04904672
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)Nc1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H15Cl2N3O3/c19-13-6-5-11(8-14(13)20)22-18(26)23-16(17(24)25)7-10-9-21-15-4-2-1-3-12(10)15/h1-6,8-9,16,21H,7H2,(H,24,25)(H2,22,23,26)
• InChIKey: ROZGAGVOKVAEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dichlorophenyl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{[(3,4-dichlorophenyl)carbamoyl]amino}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-({[(3,4-dichlorophenyl)amino]carbonyl}amino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD01100755
• PubChem SID: 164312366
• PubChem CID: 5071289

CALCULATED PROPERTIES

• Acid pKa: 3.761739
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3718557
• LogD (pH = 7.4): 0.8314751
• Log P: 4.111012
• Molar Refractivity: 100.388 cm^3
• Polarizability: 39.12784 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.366

Product Information

• Purity: 95%