(2Z)-N-(2-hydroxyethyl)-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase ID: 192366
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1ccc(cc1)OC)/C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C22H23N3O4/c1-25-14-16(18-5-3-4-6-20(18)25)13-19(22(28)23-11-12-26)24-21(27)15-7-9-17(29-2)10-8-15/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)/b19-13-
• InChIKey: YTHZRSQTNFWFNP-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-(2-hydroxyethyl)-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC Traditional name: (2Z)-N-(2-hydroxyethyl)-2-[(4-methoxyphenyl)formamido]-3-(1-methylindol-3-yl)prop-2-enamide

Database IDs

• PubChem SID: 164248276
• PubChem CID: 1776483

CALCULATED PROPERTIES

• Acid pKa: 13.302886
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5446631
• LogD (pH = 7.4): 1.5446664
• Log P: 1.5446669
• Molar Refractivity: 112.2567 cm^3
• Polarizability: 43.097355 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds