(2S)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase ID: 123140
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1[C@H](C(=O)NC)Cc2c1cccc2
• Canonical SMILES: CNC(=O)[C@@H]1Cc2c(N1)cccc2
• InChI: InChI=1S/C10H12N2O/c1-11-10(13)9-6-7-4-2-3-5-8(7)12-9/h2-5,9,12H,6H2,1H3,(H,11,13)/t9-/m0/s1
• InChIKey: BAUHDHWVXAOSEF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC Traditional name: (2S)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
• Synonyms: (S)-N-methylindoline-2-carboxamide

Database IDs

• PubChem SID: 162217493
• PubChem CID: 42281787

CALCULATED PROPERTIES

• Acid pKa: 15.177868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5925411
• LogD (pH = 7.4): 0.5925849
• Log P: 0.5925855
• Molar Refractivity: 52.1102 cm^3
• Polarizability: 19.309677 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true