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

• ChemBase ID: 226708
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NC1CC(OCC1)(C)C)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2)14-17(10-12-26-21)22-20(24)9-8-16-15-23(11-13-25-3)19-7-5-4-6-18(16)19/h4-7,15,17H,8-14H2,1-3H3,(H,22,24)
• InChIKey: LYCVBAQYRCUESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282618
• PubChem CID: 71753862

CALCULATED PROPERTIES

• Acid pKa: 15.81651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4060953
• LogD (pH = 7.4): 2.4060965
• Log P: 2.4060965
• Molar Refractivity: 103.2447 cm^3
• Polarizability: 41.256996 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds