3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid

C23H15ClF3NO2S — CID 56840212

IUPAC3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2c(C(F)(F)F)n(Cc3ccccc3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H15ClF3NO2S/c24-16-9-10-18-19(12-16)28(13-14-5-2-1-3-6-14)21(23(25,26)27)20(18)31-17-8-4-7-15(11-17)22(29)30/h1-12H,13H2,(H,29,30)
InChIKeyCQRFMLHBQRRNNP-UHFFFAOYSA-N
MW461.89 g/mol
LogP7.21
Rot. Bonds5

About 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid

3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid (PubChem CID 56840212) has the molecular formula C23H15ClF3NO2S and a molecular weight of 461.89 g/mol. Its IUPAC name is 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid
PubChem CID56840212
Molecular FormulaC23H15ClF3NO2S
Molecular Weight461.89 g/mol
Exact Mass461.05
IUPAC Name3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2c(C(F)(F)F)n(Cc3ccccc3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C23H15ClF3NO2S/c24-16-9-10-18-19(12-16)28(13-14-5-2-1-3-6-14)21(23(25,26)27)20(18)31-17-8-4-7-15(11-17)22(29)30/h1-12H,13H2,(H,29,30)
InChIKeyCQRFMLHBQRRNNP-UHFFFAOYSA-N
XLogP7.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.89
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
CID 56837600
1-benzyl-3-(3-bromophenyl)sulfanyl-6-chloroindole-2-carboxylic acid
CID 66765609
3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
CID 56838028
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
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-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
CID 66764822
4-(3-chlorophenyl)sulfanyl-3,5-difluorobenzoic acid
CID 63537040
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874630
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
CID 66764944
6-chloro-3-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 134224175

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid (CID 56840212) is 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid is O=C(O)c1cccc(Sc2c(C(F)(F)F)n(Cc3ccccc3)c3cc(Cl)ccc23)c1.
What is the InChIKey of 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid?
The InChIKey is CQRFMLHBQRRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3NO2S/c24-16-9-10-18-19(12-16)28(13-14-5-2-1-3-6-14)21(23(25,26)27)20(18)31-17-8-4-7-15(11-17)22(29)30/h1-12H,13H2,(H,29,30).
What are the key properties of 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid?
3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid has a molecular weight of 461.89 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-6-chloro-2-(trifluoromethyl)indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 56840212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).