5-methoxy-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-3-carboxamide

• ChemBase ID: 226885
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H22N2O3/c1-19-11-15(14-9-13(21-2)3-4-16(14)19)17(20)18-10-12-5-7-22-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,20)
• InChIKey: JAHJQURNLYUANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-(oxan-4-ylmethyl)indole-3-carboxamide

Database IDs

• PubChem SID: 164282795
• PubChem CID: 71754032

CALCULATED PROPERTIES

• Polarizability: 33.65753 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.34296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6341152
• LogD (pH = 7.4): 1.6341158
• Log P: 1.6341158
• Molar Refractivity: 85.773 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds