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

• ChemBase ID: 225780
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12ccn(c1cccc2NC(=O)c1cnccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1cccnc1
• InChI: InChI=1S/C17H17N3O2/c1-22-11-10-20-9-7-14-15(5-2-6-16(14)20)19-17(21)13-4-3-8-18-12-13/h2-9,12H,10-11H2,1H3,(H,19,21)
• InChIKey: ZXDRUSGHHHKJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281690
• PubChem CID: 71753552

CALCULATED PROPERTIES

• Acid pKa: 10.882814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1189778
• LogD (pH = 7.4): 2.122735
• Log P: 2.1229208
• Molar Refractivity: 86.4613 cm^3
• Polarizability: 33.38552 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds