4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione

C12H12ClNO4S — CID 63191185

IUPAC4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione
SMILESCS(=O)(=O)CCCN1C(=O)C(=O)c2c(Cl)cccc21
InChIInChI=1S/C12H12ClNO4S/c1-19(17,18)7-3-6-14-9-5-2-4-8(13)10(9)11(15)12(14)16/h2,4-5H,3,6-7H2,1H3
InChIKeySKLKPPGITWYDFC-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.30
Rot. Bonds4

About 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione

4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione (PubChem CID 63191185) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione.

Molecular Properties

Compound Name4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione
PubChem CID63191185
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione
SMILESCS(=O)(=O)CCCN1C(=O)C(=O)c2c(Cl)cccc21
InChIInChI=1S/C12H12ClNO4S/c1-19(17,18)7-3-6-14-9-5-2-4-8(13)10(9)11(15)12(14)16/h2,4-5H,3,6-7H2,1H3
InChIKeySKLKPPGITWYDFC-UHFFFAOYSA-N
XLogP1.30
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione?
The IUPAC name of 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione (CID 63191185) is 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione.
What is the SMILES notation for 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione?
The canonical SMILES for 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione is CS(=O)(=O)CCCN1C(=O)C(=O)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione?
The InChIKey is SKLKPPGITWYDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-19(17,18)7-3-6-14-9-5-2-4-8(13)10(9)11(15)12(14)16/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione?
4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione has a molecular weight of 301.75 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methylsulfonylpropyl)indole-2,3-dione is sourced from PubChem (CID 63191185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).