2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid

C19H13ClFNO3S — CID 163586931

IUPAC2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)c3ccc(F)cc32)c2ccc(Cl)cc2n1CC(=O)O
InChIInChI=1S/C19H13ClFNO3S/c1-10-19(15-9-26(25)17-5-3-12(21)7-14(15)17)13-4-2-11(20)6-16(13)22(10)8-18(23)24/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyGMGKYRBJKQOMDN-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.34
Rot. Bonds3

About 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid

2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid (PubChem CID 163586931) has the molecular formula C19H13ClFNO3S and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
PubChem CID163586931
Molecular FormulaC19H13ClFNO3S
Molecular Weight389.84 g/mol
Exact Mass389.03
IUPAC Name2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)c3ccc(F)cc32)c2ccc(Cl)cc2n1CC(=O)O
InChIInChI=1S/C19H13ClFNO3S/c1-10-19(15-9-26(25)17-5-3-12(21)7-14(15)17)13-4-2-11(20)6-16(13)22(10)8-18(23)24/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyGMGKYRBJKQOMDN-UHFFFAOYSA-N
XLogP4.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
CID 138662377
2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 145445866
2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
2-[6-chloro-2-methyl-3-(5-methyl-1-benzothiophen-3-yl)indol-1-yl]acetic acid
CID 145445897
2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid
CID 138662597
2-[6-fluoro-2-methyl-3-(5-methyl-1-benzothiophen-3-yl)indol-1-yl]acetic acid
CID 145445834
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid
CID 66651797
2-[5-chloro-3-[3-[(2,5-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52919674
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-[5-chloro-2-methyl-3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67151302

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid (CID 163586931) is 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid is Cc1c(C2=CS(=O)c3ccc(F)cc32)c2ccc(Cl)cc2n1CC(=O)O.
What is the InChIKey of 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
The InChIKey is GMGKYRBJKQOMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO3S/c1-10-19(15-9-26(25)17-5-3-12(21)7-14(15)17)13-4-2-11(20)6-16(13)22(10)8-18(23)24/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid has a molecular weight of 389.84 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 163586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).