2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C20H16FNO4S — CID 138662338

IUPAC2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)C=CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H16FNO4S/c1-12-16(9-13-2-5-19-14(8-13)6-7-27(19,25)26)17-10-15(21)3-4-18(17)22(12)11-20(23)24/h2-8,10H,9,11H2,1H3,(H,23,24)
InChIKeyPMQKWVMPSFIXNM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.52
Rot. Bonds4

About 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662338) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID138662338
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)C=CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H16FNO4S/c1-12-16(9-13-2-5-19-14(8-13)6-7-27(19,25)26)17-10-15(21)3-4-18(17)22(12)11-20(23)24/h2-8,10H,9,11H2,1H3,(H,23,24)
InChIKeyPMQKWVMPSFIXNM-UHFFFAOYSA-N
XLogP3.52
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.52
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-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
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-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
CID 157246591
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-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52919031
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
2-[5-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144
2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid
CID 157403241
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662338) is 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)C=CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is PMQKWVMPSFIXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c1-12-16(9-13-2-5-19-14(8-13)6-7-27(19,25)26)17-10-15(21)3-4-18(17)22(12)11-20(23)24/h2-8,10H,9,11H2,1H3,(H,23,24).
What are the key properties of 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).