3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid

C21H17ClFN3O2S — CID 66765428

IUPAC3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
SMILESCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H17ClFN3O2S/c1-3-25-11-14(10-24-25)26-12(2)20(16-7-8-17(22)18(23)19(16)26)29-15-6-4-5-13(9-15)21(27)28/h4-11H,3H2,1-2H3,(H,27,28)
InChIKeyOBPRPWNJESSHJP-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.80
Rot. Bonds5

About 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid

3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid (PubChem CID 66765428) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
PubChem CID66765428
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC Name3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
SMILESCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H17ClFN3O2S/c1-3-25-11-14(10-24-25)26-12(2)20(16-7-8-17(22)18(23)19(16)26)29-15-6-4-5-13(9-15)21(27)28/h4-11H,3H2,1-2H3,(H,27,28)
InChIKeyOBPRPWNJESSHJP-UHFFFAOYSA-N
XLogP5.80
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid (CID 66765428) is 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid is CCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
The InChIKey is OBPRPWNJESSHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-3-25-11-14(10-24-25)26-12(2)20(16-7-8-17(22)18(23)19(16)26)29-15-6-4-5-13(9-15)21(27)28/h4-11H,3H2,1-2H3,(H,27,28).
What are the key properties of 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid?
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid has a molecular weight of 429.90 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 66765428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).