5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione

C13H14ClNO4S — CID 106726035

IUPAC5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
SMILESCC(C)S(=O)(=O)CCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO4S/c1-8(2)20(18,19)6-5-15-11-4-3-9(14)7-10(11)12(16)13(15)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJJDSZFVXUWPQPW-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.69
Rot. Bonds4

About 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione

5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione (PubChem CID 106726035) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
PubChem CID106726035
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
SMILESCC(C)S(=O)(=O)CCN1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO4S/c1-8(2)20(18,19)6-5-15-11-4-3-9(14)7-10(11)12(16)13(15)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJJDSZFVXUWPQPW-UHFFFAOYSA-N
XLogP1.69
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(2-chloroethyl)indole-2,3-dione
CID 12634820
5-chloro-1-(2-fluoroethyl)indole-2,3-dione
CID 80694760
7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
CID 106726073
5-chloro-1-(2-ethylbutyl)indole-2,3-dione
CID 82928521
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
3-(5-chloro-2,3-dioxoindol-1-yl)-N-methylpropanamide
CID 62325353
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
5-chloro-1-[2-(2-methylimidazol-1-yl)ethyl]indole-2,3-dione
CID 61493871
5-chloro-1-[2-hydroxy-3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 43343141
5-chloro-1-[(E)-3-chloroprop-2-enyl]indole-2,3-dione
CID 103826042
5-chloro-1-[3-(2,4-dichlorophenoxy)propyl]indole-2,3-dione
CID 9196252
5-chloro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione
CID 62071339

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione (CID 106726035) is 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione is CC(C)S(=O)(=O)CCN1C(=O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
The InChIKey is JJDSZFVXUWPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-8(2)20(18,19)6-5-15-11-4-3-9(14)7-10(11)12(16)13(15)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione has a molecular weight of 315.78 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 106726035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).