2-methyl-5-phenyl-1H-indole-7-carboxamide

• ChemBase ID: 53104
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1(cc(c2c(c1)cc([nH]2)C)C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)c1cc(cc2c1[nH]c(c2)C)c1ccccc1
• InChI: InChI=1S/C16H14N2O/c1-10-7-13-8-12(11-5-3-2-4-6-11)9-14(16(17)19)15(13)18-10/h2-9,18H,1H3,(H2,17,19)
• InChIKey: OFYNRGGGSGROCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenyl-1H-indole-7-carboxamide
• IUPAC Traditional name: 2-methyl-5-phenyl-1H-indole-7-carboxamide
• Synonyms: 2-Methyl-5-phenyl-1H-indole-7-carboxamide

Database IDs

• CAS Number: 943607-57-6
• MDL Number: MFCD12547327
• PubChem SID: 162057867
• PubChem CID: 16214850

CALCULATED PROPERTIES

• Acid pKa: 14.027027
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7694347
• LogD (pH = 7.4): 2.7694347
• Log P: 2.7694347
• Molar Refractivity: 76.5088 cm^3
• Polarizability: 31.200098 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%