(3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione

• ChemBase ID: 4990
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C1N(C)C2=CC(=O)C(=O)C=C2[C@@H]1O
• Canonical SMILES: O[C@@H]1CN(C2=CC(=O)C(=O)C=C12)C
• InChI: InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
• InChIKey: RPHLQSHHTJORHI-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione
• IUPAC Traditional name: (3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione
• Synonyms: (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione

Database IDs

• PubChem SID: 160968422; 99443810
• PubChem CID: 23270857

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3232714
• LogD (pH = 7.4): -0.31320494
• Log P: -0.31307498
• Molar Refractivity: 48.556 cm^3
• Polarizability: 17.325603 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.08
• LOG S: -0.42
• Solubility (Water): 6.80e+01 g/l

DETAILS

DrugBank - DB07339

Drug information: experimental