N-(4-propylphenyl)-1H-indole-3-carboxamide

• ChemBase ID: 245174
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c1(C(=O)Nc2ccc(cc2)CCC)c[nH]c2c1cccc2
• Canonical SMILES: CCCc1ccc(cc1)NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N2O/c1-2-5-13-8-10-14(11-9-13)20-18(21)16-12-19-17-7-4-3-6-15(16)17/h3-4,6-12,19H,2,5H2,1H3,(H,20,21)
• InChIKey: SRWAKOHWBLGRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-propylphenyl)-1H-indole-3-carboxamide
• IUPAC Traditional name: N-(4-propylphenyl)-1H-indole-3-carboxamide
• Synonyms: N-(4-propylphenyl)-1H-indole-3-carboxamide

Database IDs

• MDL Number: MFCD13681687
• PubChem SID: 164301084
• PubChem CID: 43399317

CALCULATED PROPERTIES

• Acid pKa: 11.9231415
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.566451
• LogD (pH = 7.4): 4.566439
• Log P: 4.5664515
• Molar Refractivity: 86.9212 cm^3
• Polarizability: 33.664555 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.453

Product Information

• Purity: 95%