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

C13H12FNO6S — CID 11221174

IUPAC2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(S(=O)(=O)CC(=O)O)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C13H12FNO6S/c1-7-13(22(20,21)6-12(18)19)9-4-8(14)2-3-10(9)15(7)5-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQBZKVULXERLJSN-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.03
Rot. Bonds5

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

2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 11221174) has the molecular formula C13H12FNO6S and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID11221174
Molecular FormulaC13H12FNO6S
Molecular Weight329.31 g/mol
Exact Mass329.04
IUPAC Name2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(S(=O)(=O)CC(=O)O)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C13H12FNO6S/c1-7-13(22(20,21)6-12(18)19)9-4-8(14)2-3-10(9)15(7)5-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQBZKVULXERLJSN-UHFFFAOYSA-N
XLogP1.03
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid (CID 11221174) is 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(S(=O)(=O)CC(=O)O)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is QBZKVULXERLJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO6S/c1-7-13(22(20,21)6-12(18)19)9-4-8(14)2-3-10(9)15(7)5-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 329.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethylsulfonyl)-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11221174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).