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

• ChemBase ID: 226610
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NC1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C21H30N2O2/c1-15(2)23-14-16(18-7-5-6-8-19(18)23)9-10-20(24)22-17-11-12-25-21(3,4)13-17/h5-8,14-15,17H,9-13H2,1-4H3,(H,22,24)
• InChIKey: HPBCDTHLHNPLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282520
• PubChem CID: 71753770

CALCULATED PROPERTIES

• Acid pKa: 16.070793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2264538
• LogD (pH = 7.4): 3.226455
• Log P: 3.226455
• Molar Refractivity: 101.3686 cm^3
• Polarizability: 40.585327 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds