ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate

• ChemBase ID: 120606
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1([nH]c2c(c1c1ccccc1)cccc2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1c1ccccc1)cccc2C
• InChI: InChI=1S/C18H17NO2/c1-3-21-18(20)17-15(13-9-5-4-6-10-13)14-11-7-8-12(2)16(14)19-17/h4-11,19H,3H2,1-2H3
• InChIKey: WNHVTEWLKANJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate
• Synonyms: ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162214959
• PubChem CID: 930025

CALCULATED PROPERTIES

• Acid pKa: 11.672411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5129404
• LogD (pH = 7.4): 4.5129204
• Log P: 4.5129404
• Molar Refractivity: 83.9733 cm^3
• Polarizability: 34.639023 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true