3-{2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 215984
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: c1([nH]c2c(c1CCNC(=O)/C=C/c1cc(c(cc1)O)OC)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)/C=C/c1ccc(c(c1)OC)O)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H22N2O6/c1-29-14-5-6-17-16(12-14)15(21(24-17)22(27)28)9-10-23-20(26)8-4-13-3-7-18(25)19(11-13)30-2/h3-8,11-12,24-25H,9-10H2,1-2H3,(H,23,26)(H,27,28)/b8-4+
• InChIKey: ATHXJZDXLIBTHF-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-{2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164271894
• PubChem CID: 7097568

CALCULATED PROPERTIES

• Acid pKa: 3.5834777
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.71028346
• LogD (pH = 7.4): -0.72736436
• Log P: 2.623392
• Molar Refractivity: 112.2739 cm^3
• Polarizability: 43.351624 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds