2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C22H24FNO4S — CID 67159978

IUPAC2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCCC(C)S(=O)(=O)c1ccccc1Cc1c(C)n(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C22H24FNO4S/c1-4-14(2)29(27,28)21-8-6-5-7-16(21)11-18-15(3)24(13-22(25)26)20-10-9-17(23)12-19(18)20/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,26)
InChIKeyAVMIPJYSHKQHCN-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.34
Rot. Bonds7

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

2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 67159978) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID67159978
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCCC(C)S(=O)(=O)c1ccccc1Cc1c(C)n(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C22H24FNO4S/c1-4-14(2)29(27,28)21-8-6-5-7-16(21)11-18-15(3)24(13-22(25)26)20-10-9-17(23)12-19(18)20/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,26)
InChIKeyAVMIPJYSHKQHCN-UHFFFAOYSA-N
XLogP4.34
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159757
aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
CID 158365819
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 58201220
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649
2-[5-fluoro-3-[[1-[(2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919156
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
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-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144
2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
CID 157246591

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 67159978) is 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is CCC(C)S(=O)(=O)c1ccccc1Cc1c(C)n(CC(=O)O)c2ccc(F)cc12.
What is the InChIKey of 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is AVMIPJYSHKQHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-4-14(2)29(27,28)21-8-6-5-7-16(21)11-18-15(3)24(13-22(25)26)20-10-9-17(23)12-19(18)20/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 417.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 67159978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).