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

• ChemBase ID: 191996
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1c(OC)cccc1)/C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H25N3O4/c1-26-15-16(17-8-3-5-10-20(17)26)14-19(23(29)24-12-7-13-27)25-22(28)18-9-4-6-11-21(18)30-2/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3,(H,24,29)(H,25,28)/b19-14-
• InChIKey: MYOYTDGNVABRBA-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247906
• PubChem CID: 1597160

CALCULATED PROPERTIES

• Acid pKa: 10.964061
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6046159
• LogD (pH = 7.4): 1.6045216
• Log P: 1.6046267
• Molar Refractivity: 117.1221 cm^3
• Polarizability: 44.942184 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds