2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid

C17H13ClFNO4S — CID 11675335

IUPAC2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
InChIKeyKJHLVJFPNIRQQD-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.61
Rot. Bonds4

About 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid

2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 11675335) has the molecular formula C17H13ClFNO4S and a molecular weight of 381.81 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID11675335
Molecular FormulaC17H13ClFNO4S
Molecular Weight381.81 g/mol
Exact Mass381.02
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
InChIKeyKJHLVJFPNIRQQD-UHFFFAOYSA-N
XLogP3.61
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

MK-7246
CID 45268455
2-[(7R)-3,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 53319320
[5-Fluoro-2-methyl-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-acetic acid
CID 11245359
[1-(Butane-1-sulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11301859
[5-Fluoro-1-(4-methanesulfonyl-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11407637
[5-Fluoro-1-(3-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11494321
[5-Fluoro-1-(4-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11537884
(1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl)-acetic acid
CID 11573799
[1-(2,5-Dichloro-benzenesulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11625836
MK-7246 S enantiomer
CID 53320594
2-[1-(4-Chlorobenzoyl)-5-fluoro-2-methylindol-3-yl]acetic acid
CID 67474725
3-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid
CID 68674744

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid (CID 11675335) is 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is KJHLVJFPNIRQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 381.81 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).