2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C21H16ClFN2O4S2 — CID 42645098

IUPAC2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2sc(Cl)cc2S(=O)(=O)c2ccccn2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H16ClFN2O4S2/c1-12-14(15-8-13(23)5-6-16(15)25(12)11-21(26)27)9-17-18(10-19(22)30-17)31(28,29)20-4-2-3-7-24-20/h2-8,10H,9,11H2,1H3,(H,26,27)
InChIKeyVBFMRMAXDIETCL-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.71
Rot. Bonds6

About 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 42645098) has the molecular formula C21H16ClFN2O4S2 and a molecular weight of 478.95 g/mol. Its IUPAC name is 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID42645098
Molecular FormulaC21H16ClFN2O4S2
Molecular Weight478.95 g/mol
Exact Mass478.02
IUPAC Name2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2sc(Cl)cc2S(=O)(=O)c2ccccn2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H16ClFN2O4S2/c1-12-14(15-8-13(23)5-6-16(15)25(12)11-21(26)27)9-17-18(10-19(22)30-17)31(28,29)20-4-2-3-7-24-20/h2-8,10H,9,11H2,1H3,(H,26,27)
InChIKeyVBFMRMAXDIETCL-UHFFFAOYSA-N
XLogP4.71
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate
CID 67025766
2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 58201220
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[5-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144
methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67043779
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
CID 138663255
2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid
CID 158810185
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 42645098) is 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2sc(Cl)cc2S(=O)(=O)c2ccccn2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is VBFMRMAXDIETCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O4S2/c1-12-14(15-8-13(23)5-6-16(15)25(12)11-21(26)27)9-17-18(10-19(22)30-17)31(28,29)20-4-2-3-7-24-20/h2-8,10H,9,11H2,1H3,(H,26,27).
What are the key properties of 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 478.95 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 42645098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).