1-methyl-N-(6-methylheptan-2-yl)-1H-indole-4-carboxamide

• ChemBase ID: 223364
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: c12ccn(c2cccc1C(=O)NC(CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(NC(=O)c1cccc2c1ccn2C)C)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)7-5-8-14(3)19-18(21)16-9-6-10-17-15(16)11-12-20(17)4/h6,9-14H,5,7-8H2,1-4H3,(H,19,21)
• InChIKey: ZVTBVULRCDBKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(6-methylheptan-2-yl)-1H-indole-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-(6-methylheptan-2-yl)indole-4-carboxamide

Database IDs

• PubChem SID: 164279274
• PubChem CID: 49652169

CALCULATED PROPERTIES

• Acid pKa: 15.420474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.28663
• LogD (pH = 7.4): 4.2866306
• Log P: 4.2866306
• Molar Refractivity: 88.0593 cm^3
• Polarizability: 34.910583 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds