benzyl 2-(carbonochloridoyl)-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 80626
• Molecular Formular: C17H14ClNO3
• Molecular Mass: 315.75096
• Monoisotopic Mass: 315.06622099
• SMILES: N1(C(Cc2ccccc12)C(=O)Cl)C(=O)OCc1ccccc1
• Canonical SMILES: ClC(=O)C1Cc2c(N1C(=O)OCc1ccccc1)cccc2
• InChI: InChI=1S/C17H14ClNO3/c18-16(20)15-10-13-8-4-5-9-14(13)19(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2
• InChIKey: HJMWBRLVJZGMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(carbonochloridoyl)-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: benzyl 2-(carbonochloridoyl)-2,3-dihydroindole-1-carboxylate
• Synonyms: benzyl 2-(chlorocarbonyl)-1-indolinecarboxylate

Database IDs

• CAS Number: 321309-39-1
• MDL Number: MFCD02681960
• PubChem SID: 162067746
• PubChem CID: 2776401

CALCULATED PROPERTIES

• Acid pKa: 19.263874
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6819441
• LogD (pH = 7.4): 3.6819444
• Log P: 3.6819444
• Molar Refractivity: 83.2711 cm^3
• Polarizability: 32.227303 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true