(2E)-3-(5-methoxy-1-methyl-1H-indol-3-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 192359
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: n1(c2c(c(c1)/C=C/C(=O)c1ccccc1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(/C=C/C(=O)c1ccccc1)cn2C
• InChI: InChI=1S/C19H17NO2/c1-20-13-15(17-12-16(22-2)9-10-18(17)20)8-11-19(21)14-6-4-3-5-7-14/h3-13H,1-2H3/b11-8+
• InChIKey: HXHDMODCQZCKRN-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-methoxy-1-methyl-1H-indol-3-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(5-methoxy-1-methylindol-3-yl)-1-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164248269
• PubChem CID: 6049025

CALCULATED PROPERTIES

• Acid pKa: 16.621609
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0550923
• LogD (pH = 7.4): 4.0550923
• Log P: 4.0550923
• Molar Refractivity: 89.3234 cm^3
• Polarizability: 34.876522 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds