5-methoxy-N-(oxan-4-ylmethyl)-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase ID: 226878
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(c2c(n(c1)C(C)C)ccc(c2)OC)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c(cn2C(C)C)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c1-13(2)21-12-17(16-10-15(23-3)4-5-18(16)21)19(22)20-11-14-6-8-24-9-7-14/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,20,22)
• InChIKey: UONJJSUKTYXABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-(oxan-4-ylmethyl)-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-5-methoxy-N-(oxan-4-ylmethyl)indole-3-carboxamide

Database IDs

• PubChem SID: 164282788
• PubChem CID: 71754026

CALCULATED PROPERTIES

• Acid pKa: 15.329089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4074981
• LogD (pH = 7.4): 2.4074988
• Log P: 2.4074988
• Molar Refractivity: 94.9404 cm^3
• Polarizability: 37.342415 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds