6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione

C20H17NO6S — CID 122179159

IUPAC6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione
SMILESCS(=O)(=O)c1ccc2c3c(n(C[C@H](O)CO)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C20H17NO6S/c1-28(26,27)12-6-7-13-16(8-12)20(25)21(9-11(23)10-22)18-14-4-2-3-5-15(14)19(24)17(13)18/h2-8,11,22-23H,9-10H2,1H3/t11-/m0/s1
InChIKeyHZETZLGWWGUKEA-NSHDSACASA-N
MW399.42 g/mol
LogP0.97
Rot. Bonds4

About 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione

6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 122179159) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID122179159
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione
SMILESCS(=O)(=O)c1ccc2c3c(n(C[C@H](O)CO)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C20H17NO6S/c1-28(26,27)12-6-7-13-16(8-12)20(25)21(9-11(23)10-22)18-14-4-2-3-5-15(14)19(24)17(13)18/h2-8,11,22-23H,9-10H2,1H3/t11-/m0/s1
InChIKeyHZETZLGWWGUKEA-NSHDSACASA-N
XLogP0.97
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione (CID 122179159) is 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione is CS(=O)(=O)c1ccc2c3c(n(C[C@H](O)CO)c(=O)c2c1)-c1ccccc1C3=O.
What is the InChIKey of 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is HZETZLGWWGUKEA-NSHDSACASA-N. The full InChI is InChI=1S/C20H17NO6S/c1-28(26,27)12-6-7-13-16(8-12)20(25)21(9-11(23)10-22)18-14-4-2-3-5-15(14)19(24)17(13)18/h2-8,11,22-23H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione?
6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 399.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2,3-dihydroxypropyl]-3-methylsulfonylindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 122179159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).