N-(2,2-dimethyloxan-4-yl)-1-(propan-2-yl)-1H-indole-5-carboxamide

• ChemBase ID: 227522
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: n1(c2c(cc1)cc(C(=O)NC1CC(OCC1)(C)C)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C(C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-13(2)21-9-7-14-11-15(5-6-17(14)21)18(22)20-16-8-10-23-19(3,4)12-16/h5-7,9,11,13,16H,8,10,12H2,1-4H3,(H,20,22)
• InChIKey: PISFKTHSCZCBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-(propan-2-yl)-1H-indole-5-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-isopropylindole-5-carboxamide

Database IDs

• PubChem SID: 164283432
• PubChem CID: 71754652

CALCULATED PROPERTIES

• Acid pKa: 15.072341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.80172
• LogD (pH = 7.4): 2.801721
• Log P: 2.801721
• Molar Refractivity: 92.7162 cm^3
• Polarizability: 36.67445 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