4-({[1-carboxy-2-(1H-indol-3-yl)ethyl]amino}methyl)benzoic acid

• ChemBase ID: 220117
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c22-18(23)13-7-5-12(6-8-13)10-20-17(19(24)25)9-14-11-21-16-4-2-1-3-15(14)16/h1-8,11,17,20-21H,9-10H2,(H,22,23)(H,24,25)
• InChIKey: CZXJZGHQNJDAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-carboxy-2-(1H-indol-3-yl)ethyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 4-({[1-carboxy-2-(1H-indol-3-yl)ethyl]amino}methyl)benzoic acid

Database IDs

• PubChem SID: 164276027
• PubChem CID: 17158765

CALCULATED PROPERTIES

• Acid pKa: 1.5637202
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1825469
• LogD (pH = 7.4): -2.743543
• Log P: 0.44499353
• Molar Refractivity: 92.8462 cm^3
• Polarizability: 36.84175 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds