N-(2,2-dimethyloxan-4-yl)-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide

• ChemBase ID: 227123
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NC1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C22H32N2O2/c1-16(2)24-15-17(19-9-5-6-10-20(19)24)8-7-11-21(25)23-18-12-13-26-22(3,4)14-18/h5-6,9-10,15-16,18H,7-8,11-14H2,1-4H3,(H,23,25)
• InChIKey: HKHYRYLZZZKDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-4-[1-(propan-2-yl)-1H-indol-3-yl]butanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-4-(1-isopropylindol-3-yl)butanamide

Database IDs

• PubChem SID: 164283033
• PubChem CID: 71754260

CALCULATED PROPERTIES

• Acid pKa: 16.100792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6710215
• LogD (pH = 7.4): 3.6710236
• Log P: 3.6710236
• Molar Refractivity: 105.9696 cm^3
• Polarizability: 42.43104 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds