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

C9H9NO3 — CID 23270856

IUPAC(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione
SMILESC[C@H]1NC2=CC(=O)C(=O)C=C2[C@@H]1O
InChIInChI=1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9-10,13H,1H3/t4-,9-/m1/s1
InChIKeyYBPMCCOATBHOIY-ALFREKQPSA-N
MW179.17 g/mol
LogP-0.70
Rot. Bonds

About (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione

(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione (PubChem CID 23270856) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione
PubChem CID23270856
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione
SMILESC[C@H]1NC2=CC(=O)C(=O)C=C2[C@@H]1O
InChIInChI=1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9-10,13H,1H3/t4-,9-/m1/s1
InChIKeyYBPMCCOATBHOIY-ALFREKQPSA-N
XLogP-0.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
The IUPAC name of (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione (CID 23270856) is (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
The canonical SMILES for (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione is C[C@H]1NC2=CC(=O)C(=O)C=C2[C@@H]1O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
The InChIKey is YBPMCCOATBHOIY-ALFREKQPSA-N. The full InChI is InChI=1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9-10,13H,1H3/t4-,9-/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione has a molecular weight of 179.17 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione is sourced from PubChem (CID 23270856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).