7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione

C14H16FNO4S — CID 106726077

IUPAC7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione
SMILESCCCS(=O)(=O)CCN1C(=O)C(=O)c2cc(C)cc(F)c21
InChIInChI=1S/C14H16FNO4S/c1-3-5-21(19,20)6-4-16-12-10(13(17)14(16)18)7-9(2)8-11(12)15/h7-8H,3-6H2,1-2H3
InChIKeyLABFYBWOXYSHRL-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.49
Rot. Bonds5

About 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione

7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione (PubChem CID 106726077) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione
PubChem CID106726077
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione
SMILESCCCS(=O)(=O)CCN1C(=O)C(=O)c2cc(C)cc(F)c21
InChIInChI=1S/C14H16FNO4S/c1-3-5-21(19,20)6-4-16-12-10(13(17)14(16)18)7-9(2)8-11(12)15/h7-8H,3-6H2,1-2H3
InChIKeyLABFYBWOXYSHRL-UHFFFAOYSA-N
XLogP1.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.49
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-fluoro-5-methyl-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 61388321
7-fluoro-5-methyl-1-(2-pyrazol-1-ylethyl)indole-2,3-dione
CID 61494575
1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione
CID 82850929
7-fluoro-5-methyl-1-[2-(propylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 103072215
7-fluoro-5-methyl-1-[(1-methyltriazol-4-yl)methyl]indole-2,3-dione
CID 107043758
4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 76975057
7-fluoro-5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione
CID 61356951
N-tert-butyl-2-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)acetamide
CID 61355002
1-[[1-(bromomethyl)cyclobutyl]methyl]-7-fluoro-5-methylindole-2,3-dione
CID 65007464
1-[(3-chlorophenyl)methyl]-7-fluoro-5-methylindole-2,3-dione
CID 61356665
ethyl 2-fluoro-2-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)acetate
CID 81297311
3-(5,7-dimethyl-2,3-dioxoindol-1-yl)propanal
CID 63040019

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione (CID 106726077) is 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione is CCCS(=O)(=O)CCN1C(=O)C(=O)c2cc(C)cc(F)c21.
What is the InChIKey of 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione?
The InChIKey is LABFYBWOXYSHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-3-5-21(19,20)6-4-16-12-10(13(17)14(16)18)7-9(2)8-11(12)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione?
7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione has a molecular weight of 313.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 106726077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).