methyl 5-phenyl-1H-indole-7-carboxylate

• ChemBase ID: 53106
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: c1(cc(c2c(c1)cc[nH]2)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(cc2c1[nH]cc2)c1ccccc1
• InChI: InChI=1S/C16H13NO2/c1-19-16(18)14-10-13(11-5-3-2-4-6-11)9-12-7-8-17-15(12)14/h2-10,17H,1H3
• InChIKey: NJSFLYKFAHEEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-phenyl-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 5-phenyl-1H-indole-7-carboxylate
• Synonyms: Methyl 5-phenyl-1H-indole-7-carboxylate

Database IDs

• CAS Number: 860624-96-0
• MDL Number: MFCD12755385
• PubChem SID: 162057869
• PubChem CID: 49757994

CALCULATED PROPERTIES

• Acid pKa: 14.34182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7227101
• LogD (pH = 7.4): 3.7227101
• Log P: 3.7227101
• Molar Refractivity: 74.306 cm^3
• Polarizability: 31.015852 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%