N-(2,2-dimethyloxan-4-yl)-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase ID: 227703
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C(C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-13(2)21-12-16(15-7-5-6-8-17(15)21)18(22)20-14-9-10-23-19(3,4)11-14/h5-8,12-14H,9-11H2,1-4H3,(H,20,22)
• InChIKey: ZMTIXDJHOQJAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-isopropylindole-3-carboxamide

Database IDs

• PubChem SID: 164283613
• PubChem CID: 71754826

CALCULATED PROPERTIES

• Acid pKa: 15.2513895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8017201
• LogD (pH = 7.4): 2.801721
• Log P: 2.801721
• Molar Refractivity: 92.7162 cm^3
• Polarizability: 36.681793 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds