3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid

C22H17ClFN3O2S — CID 177098004

IUPAC3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid
SMILESCn1cc(-c2c(Cl)ccc3c(Sc4cccc(C(=O)O)c4)c(C4CC4)[nH]c23)c(F)n1
InChIInChI=1S/C22H17ClFN3O2S/c1-27-10-15(21(24)26-27)17-16(23)8-7-14-19(17)25-18(11-5-6-11)20(14)30-13-4-2-3-12(9-13)22(28)29/h2-4,7-11,25H,5-6H2,1H3,(H,28,29)
InChIKeyHLWFVTRHRKTJBS-UHFFFAOYSA-N
MW441.92 g/mol
LogP6.09
Rot. Bonds5

About 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid

3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid (PubChem CID 177098004) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid
PubChem CID177098004
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Name3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid
SMILESCn1cc(-c2c(Cl)ccc3c(Sc4cccc(C(=O)O)c4)c(C4CC4)[nH]c23)c(F)n1
InChIInChI=1S/C22H17ClFN3O2S/c1-27-10-15(21(24)26-27)17-16(23)8-7-14-19(17)25-18(11-5-6-11)20(14)30-13-4-2-3-12(9-13)22(28)29/h2-4,7-11,25H,5-6H2,1H3,(H,28,29)
InChIKeyHLWFVTRHRKTJBS-UHFFFAOYSA-N
XLogP6.09
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid with MolForge

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Related Compounds

3-[1-(carboxymethyl)-6-chloro-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 122424866
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874696
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874673
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid
CID 114574032
6-[[6-chloro-2-(3-cyclopropyl-1-ethylpyrazol-4-yl)-7-fluoro-1H-indol-3-yl]sulfanyl]pyridine-2-carboxylic acid
CID 171722894
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 102823819
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
3-[[(3-cyclopropyl-1-methylpyrazol-4-yl)amino]methyl]benzoic acid
CID 122034612
3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
CID 56837600

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid?
The IUPAC name of 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid (CID 177098004) is 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid?
The canonical SMILES for 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid is Cn1cc(-c2c(Cl)ccc3c(Sc4cccc(C(=O)O)c4)c(C4CC4)[nH]c23)c(F)n1.
What is the InChIKey of 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid?
The InChIKey is HLWFVTRHRKTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-27-10-15(21(24)26-27)17-16(23)8-7-14-19(17)25-18(11-5-6-11)20(14)30-13-4-2-3-12(9-13)22(28)29/h2-4,7-11,25H,5-6H2,1H3,(H,28,29).
What are the key properties of 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid?
3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid has a molecular weight of 441.92 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-2-cyclopropyl-7-(3-fluoro-1-methylpyrazol-4-yl)-1H-indol-3-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 177098004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).