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

C13H14ClNO4S — CID 106726073

IUPAC7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
SMILESCC(C)S(=O)(=O)CCN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C13H14ClNO4S/c1-8(2)20(18,19)7-6-15-11-9(12(16)13(15)17)4-3-5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyMBACEDIMBQLBSD-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.69
Rot. Bonds4

About 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione

7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione (PubChem CID 106726073) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
PubChem CID106726073
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
SMILESCC(C)S(=O)(=O)CCN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C13H14ClNO4S/c1-8(2)20(18,19)7-6-15-11-9(12(16)13(15)17)4-3-5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyMBACEDIMBQLBSD-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

7-chloro-1-(4-methylpentyl)indole-2,3-dione
CID 83157456
5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
CID 106726035
7-chloro-1-(5-chloropentyl)indole-2,3-dione
CID 61355973
7-chloro-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61355997
4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
CID 61355822
7-chloro-1-(3-pyrrolidin-1-ylpropyl)indole-2,3-dione
CID 61494087
7-chloro-1-(2,3-dichloroprop-2-enyl)indole-2,3-dione
CID 79174168
7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione
CID 79227870
2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile
CID 61356292
7-chloro-1-[(3-chloro-2-fluorophenyl)methyl]indole-2,3-dione
CID 102856251
7-chloro-1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 103072176
7-chloro-1-(cyclopropylmethyl)indole-2,3-dione
CID 61355974

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione (CID 106726073) is 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione is CC(C)S(=O)(=O)CCN1C(=O)C(=O)c2cccc(Cl)c21.
What is the InChIKey of 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
The InChIKey is MBACEDIMBQLBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-8(2)20(18,19)7-6-15-11-9(12(16)13(15)17)4-3-5-10(11)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione?
7-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 7-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 106726073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).