2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid

C18H16FNO2S — CID 69457532

IUPAC2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
SMILESCc1c(SCc2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C18H16FNO2S/c1-12-18(23-11-13-5-3-2-4-6-13)15-9-14(19)7-8-16(15)20(12)10-17(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyAUMMTTBGQLFIIK-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.47
Rot. Bonds5

About 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid

2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid (PubChem CID 69457532) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
PubChem CID69457532
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
SMILESCc1c(SCc2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C18H16FNO2S/c1-12-18(23-11-13-5-3-2-4-6-13)15-9-14(19)7-8-16(15)20(12)10-17(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyAUMMTTBGQLFIIK-UHFFFAOYSA-N
XLogP4.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-[5-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144
2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 138662338
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-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 11417943
2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159757
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid?
The IUPAC name of 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid (CID 69457532) is 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid?
The canonical SMILES for 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid is Cc1c(SCc2ccccc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid?
The InChIKey is AUMMTTBGQLFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-12-18(23-11-13-5-3-2-4-6-13)15-9-14(19)7-8-16(15)20(12)10-17(21)22/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid?
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid has a molecular weight of 329.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid is sourced from PubChem (CID 69457532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).