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

• ChemBase ID: 191973
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1c(OC)cccc1)/C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H23N3O4/c1-25-14-15(16-7-3-5-9-19(16)25)13-18(22(28)23-11-12-26)24-21(27)17-8-4-6-10-20(17)29-2/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)/b18-13-
• InChIKey: WRNNTUVOLFNGEX-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247883
• PubChem CID: 1606299

CALCULATED PROPERTIES

• Acid pKa: 10.963918
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5446618
• LogD (pH = 7.4): 1.5445619
• Log P: 1.5446669
• Molar Refractivity: 112.2567 cm^3
• Polarizability: 43.10007 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