1-methyl-N-(3-methylbutyl)-1H-indole-4-carboxamide

• ChemBase ID: 222985
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c12ccn(c1cccc2C(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C15H20N2O/c1-11(2)7-9-16-15(18)13-5-4-6-14-12(13)8-10-17(14)3/h4-6,8,10-11H,7,9H2,1-3H3,(H,16,18)
• InChIKey: RNQKJMSZLYIHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(3-methylbutyl)-1H-indole-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-(3-methylbutyl)indole-4-carboxamide

Database IDs

• PubChem SID: 164278895
• PubChem CID: 45490621

CALCULATED PROPERTIES

• Acid pKa: 15.333483
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.980918
• LogD (pH = 7.4): 2.9809184
• Log P: 2.9809184
• Molar Refractivity: 74.4385 cm^3
• Polarizability: 29.371044 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds