N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase ID: 223091
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12ccn(c1cccc2C(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C19H20N2O2/c1-21-13-11-16-17(4-3-5-18(16)21)19(22)20-12-10-14-6-8-15(23-2)9-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)
• InChIKey: QGKBFLYNQRAVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-1-methylindole-4-carboxamide

Database IDs

• PubChem SID: 164279001
• PubChem CID: 45490687

CALCULATED PROPERTIES

• Acid pKa: 15.329077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2254632
• LogD (pH = 7.4): 3.2254634
• Log P: 3.2254634
• Molar Refractivity: 91.8471 cm^3
• Polarizability: 35.94935 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds