1-methyl-N-(3-methylbutyl)-1H-indole-5-carboxamide

• ChemBase ID: 222882
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: n1(c2c(cc1)cc(C(=O)NCCC(C)C)cc2)C
• Canonical SMILES: CC(CCNC(=O)c1ccc2c(c1)ccn2C)C
• InChI: InChI=1S/C15H20N2O/c1-11(2)6-8-16-15(18)13-4-5-14-12(10-13)7-9-17(14)3/h4-5,7,9-11H,6,8H2,1-3H3,(H,16,18)
• InChIKey: GGNCABAOHSHUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(3-methylbutyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-(3-methylbutyl)indole-5-carboxamide

Database IDs

• PubChem SID: 164278792
• PubChem CID: 45490541

CALCULATED PROPERTIES

• Acid pKa: 14.988529
• 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: 29.366158 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