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

• ChemBase ID: 225839
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12ccn(c1cccc2OC)CCNC(=O)c1cnccc1
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H17N3O2/c1-22-16-6-2-5-15-14(16)7-10-20(15)11-9-19-17(21)13-4-3-8-18-12-13/h2-8,10,12H,9,11H2,1H3,(H,19,21)
• InChIKey: PLROBQPKTNYLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281749
• PubChem CID: 52026895

CALCULATED PROPERTIES

• Acid pKa: 13.825713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7912773
• LogD (pH = 7.4): 1.7963126
• Log P: 1.7963774
• Molar Refractivity: 84.4116 cm^3
• Polarizability: 33.266964 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