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

• ChemBase ID: 53107
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c1(cc(c2c(c1)cc([nH]2)C1CC1)C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)c1cc(cc2c1[nH]c(c2)C1CC1)c1ccccc1
• InChI: InChI=1S/C18H16N2O/c19-18(21)15-9-13(11-4-2-1-3-5-11)8-14-10-16(12-6-7-12)20-17(14)15/h1-5,8-10,12,20H,6-7H2,(H2,19,21)
• InChIKey: OJCOMPLMHUJDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-phenyl-1H-indole-7-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-5-phenyl-1H-indole-7-carboxamide
• Synonyms: 2-Cyclopropyl-5-phenyl-1H-indole-7-carboxamide

Database IDs

• CAS Number: 1211592-88-9
• MDL Number: MFCD12547334
• PubChem SID: 162057870
• PubChem CID: 49757995

CALCULATED PROPERTIES

• Acid pKa: 13.759765
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1932042
• LogD (pH = 7.4): 3.193204
• Log P: 3.1932042
• Molar Refractivity: 83.7022 cm^3
• Polarizability: 34.144897 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%