3-chloro-1-(5-nitro-2,3-dihydro-1H-indol-1-yl)propan-1-one

• ChemBase ID: 84604
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: N1(c2ccc(cc2CC1)[N+](=O)[O-])C(=O)CCCl
• Canonical SMILES: ClCCC(=O)N1CCc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H11ClN2O3/c12-5-3-11(15)13-6-4-8-7-9(14(16)17)1-2-10(8)13/h1-2,7H,3-6H2
• InChIKey: ZXNPPIQKYURSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(5-nitro-2,3-dihydro-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
• Synonyms: 3-chloro-1-(5-nitro-2,3-dihydro-1H-indol-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD00277955
• PubChem SID: 162071720
• PubChem CID: 2782274

CALCULATED PROPERTIES

• Acid pKa: 18.998161
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8292515
• LogD (pH = 7.4): 1.8292515
• Log P: 1.8292515
• Molar Refractivity: 64.1238 cm^3
• Polarizability: 23.787191 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true