3-[5-({[1-carboxy-2-(1H-indol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid

• ChemBase ID: 220167
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NCc1oc(cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NCc1ccc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H20N2O5/c26-22(27)15-5-3-4-14(10-15)21-9-8-17(30-21)13-25-20(23(28)29)11-16-12-24-19-7-2-1-6-18(16)19/h1-10,12,20,24-25H,11,13H2,(H,26,27)(H,28,29)
• InChIKey: ZYUAMZZRLTXDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[1-carboxy-2-(1H-indol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid
• IUPAC Traditional name: 3-[5-({[1-carboxy-2-(1H-indol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid

Database IDs

• PubChem SID: 164276077
• PubChem CID: 17212880

CALCULATED PROPERTIES

• Acid pKa: 2.2291594
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.27759072
• LogD (pH = 7.4): -1.9651036
• Log P: 1.0659426
• Molar Refractivity: 110.2508 cm^3
• Polarizability: 44.663086 Å^3
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds