N-[4-(propan-2-yl)phenyl]-1H-indole-3-carboxamide

• ChemBase ID: 242797
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c1(C(=O)Nc2ccc(cc2)C(C)C)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H18N2O/c1-12(2)13-7-9-14(10-8-13)20-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-12,19H,1-2H3,(H,20,21)
• InChIKey: INCCOSWVDMMWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1H-indole-3-carboxamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-1H-indole-3-carboxamide
• Synonyms: N-[4-(propan-2-yl)phenyl]-1H-indole-3-carboxamide

Database IDs

• MDL Number: MFCD13681646
• PubChem SID: 164298707
• PubChem CID: 43399250

CALCULATED PROPERTIES

• Acid pKa: 11.905558
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.4089017
• LogD (pH = 7.4): 4.408889
• Log P: 4.4089017
• Molar Refractivity: 86.8688 cm^3
• Polarizability: 33.663868 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.323

Product Information

• Purity: 95%