2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid

C17H14FNO4S — CID 11573799

IUPAC2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14FNO4S/c1-11-14(10-17(20)21)15-9-12(18)7-8-16(15)19(11)24(22,23)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKUSDXXPMRBUTNN-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid

2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 11573799) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID11573799
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14FNO4S/c1-11-14(10-17(20)21)15-9-12(18)7-8-16(15)19(11)24(22,23)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKUSDXXPMRBUTNN-UHFFFAOYSA-N
XLogP2.95
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid (CID 11573799) is 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is KUSDXXPMRBUTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-11-14(10-17(20)21)15-9-12(18)7-8-16(15)19(11)24(22,23)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 347.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11573799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).