2-amino-1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 123862
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(c2c(CC1)cccc2)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C10H12N2O/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12/h1-4H,5-7,11H2
• InChIKey: WLXBBTRDAKJZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(2,3-dihydroindol-1-yl)ethanone
• Synonyms: 2-amino-1-(indolin-1-yl)ethanone

Database IDs

• PubChem SID: 162218215
• PubChem CID: 22034314

CALCULATED PROPERTIES

• Acid pKa: 17.715267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1765935
• LogD (pH = 7.4): -0.48213258
• Log P: 0.19078092
• Molar Refractivity: 50.7062 cm^3
• Polarizability: 19.683668 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true