3-(6-bromo-1H-indol-1-yl)-N-(2,2-dimethyloxan-4-yl)propanamide

• ChemBase ID: 225318
• Molecular Formular: C18H23BrN2O2
• Molecular Mass: 379.29142
• Monoisotopic Mass: 378.09428999
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C18H23BrN2O2/c1-18(2)12-15(7-10-23-18)20-17(22)6-9-21-8-5-13-3-4-14(19)11-16(13)21/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: WCZWNCNOQGHZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-1H-indol-1-yl)-N-(2,2-dimethyloxan-4-yl)propanamide
• IUPAC Traditional name: 3-(6-bromoindol-1-yl)-N-(2,2-dimethyloxan-4-yl)propanamide

Database IDs

• PubChem SID: 164281228
• PubChem CID: 56763532

CALCULATED PROPERTIES

• Acid pKa: 15.073696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8545036
• LogD (pH = 7.4): 2.8545039
• Log P: 2.8545039
• Molar Refractivity: 94.6994 cm^3
• Polarizability: 37.80642 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds