3-(5-bromo-1H-indol-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

• ChemBase ID: 223821
• Molecular Formular: C20H19BrN2O3
• Molecular Mass: 415.28046
• Monoisotopic Mass: 414.05790448
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)Nc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCCO2)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C20H19BrN2O3/c21-15-2-4-17-14(12-15)6-8-23(17)9-7-20(24)22-16-3-5-18-19(13-16)26-11-1-10-25-18/h2-6,8,12-13H,1,7,9-11H2,(H,22,24)
• InChIKey: VPKGSWRPVAPTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
• IUPAC Traditional name: 3-(5-bromoindol-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

Database IDs

• PubChem SID: 164279731
• PubChem CID: 49652518

CALCULATED PROPERTIES

• Acid pKa: 14.232372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7868266
• LogD (pH = 7.4): 3.7868266
• Log P: 3.7868266
• Molar Refractivity: 104.5481 cm^3
• Polarizability: 40.694225 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds