N-[1-(2-methylpropyl)-1H-indol-4-yl]pyridine-3-carboxamide

• ChemBase ID: 226346
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1(c2c(cc1)c(NC(=O)c1cnccc1)ccc2)CC(C)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2NC(=O)c1cccnc1)C
• InChI: InChI=1S/C18H19N3O/c1-13(2)12-21-10-8-15-16(6-3-7-17(15)21)20-18(22)14-5-4-9-19-11-14/h3-11,13H,12H2,1-2H3,(H,20,22)
• InChIKey: MZXBTLBBFFVWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methylpropyl)-1H-indol-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(2-methylpropyl)indol-4-yl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164282256
• PubChem CID: 71692289

CALCULATED PROPERTIES

• Acid pKa: 10.884512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4102566
• LogD (pH = 7.4): 3.4140143
• Log P: 3.4141994
• Molar Refractivity: 89.162 cm^3
• Polarizability: 34.565342 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds