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

C19H13ClFNO4S — CID 138662377

IUPAC2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3ccc(F)cc32)c2ccc(Cl)cc2n1CC(=O)O
InChIInChI=1S/C19H13ClFNO4S/c1-10-19(13-4-2-11(20)6-16(13)22(10)8-18(23)24)15-9-27(25,26)17-5-3-12(21)7-14(15)17/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyJFSULTRVJQOUAJ-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.00
Rot. Bonds3

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

2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid (PubChem CID 138662377) has the molecular formula C19H13ClFNO4S and a molecular weight of 405.83 g/mol. Its IUPAC name is 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
PubChem CID138662377
Molecular FormulaC19H13ClFNO4S
Molecular Weight405.83 g/mol
Exact Mass405.02
IUPAC Name2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3ccc(F)cc32)c2ccc(Cl)cc2n1CC(=O)O
InChIInChI=1S/C19H13ClFNO4S/c1-10-19(13-4-2-11(20)6-16(13)22(10)8-18(23)24)15-9-27(25,26)17-5-3-12(21)7-14(15)17/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyJFSULTRVJQOUAJ-UHFFFAOYSA-N
XLogP4.00
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid (CID 138662377) is 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid is Cc1c(C2=CS(=O)(=O)c3ccc(F)cc32)c2ccc(Cl)cc2n1CC(=O)O.
What is the InChIKey of 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
The InChIKey is JFSULTRVJQOUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO4S/c1-10-19(13-4-2-11(20)6-16(13)22(10)8-18(23)24)15-9-27(25,26)17-5-3-12(21)7-14(15)17/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid?
2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid has a molecular weight of 405.83 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).