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

C22H19FN2O4S — CID 11856120

IUPAC2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2cccn2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H19FN2O4S/c1-15-19(20-12-16(23)9-10-21(20)24(15)14-22(26)27)13-17-6-5-11-25(17)30(28,29)18-7-3-2-4-8-18/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyYSVZRJDOEFUDEM-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.80
Rot. Bonds6

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

2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 11856120) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID11856120
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2cccn2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H19FN2O4S/c1-15-19(20-12-16(23)9-10-21(20)24(15)14-22(26)27)13-17-6-5-11-25(17)30(28,29)18-7-3-2-4-8-18/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyYSVZRJDOEFUDEM-UHFFFAOYSA-N
XLogP3.80
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 11856120) is 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2cccn2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is YSVZRJDOEFUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-15-19(20-12-16(23)9-10-21(20)24(15)14-22(26)27)13-17-6-5-11-25(17)30(28,29)18-7-3-2-4-8-18/h2-12H,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 426.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11856120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).