(2E)-3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 182592
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)/C=C/C(=O)O
• Canonical SMILES: O=C(/C=C/C(=O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H14N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-6,9,16H,7-8H2,(H,15,17)(H,18,19)/b6-5+
• InChIKey: UWZRNXJMKGVBSR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}prop-2-enoic acid

Database IDs

• PubChem SID: 164238502
• PubChem CID: 1553460

CALCULATED PROPERTIES

• Acid pKa: 3.9090884
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.11036091
• LogD (pH = 7.4): -1.7217582
• Log P: 1.4877155
• Molar Refractivity: 71.78 cm^3
• Polarizability: 28.051222 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds