2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid

C16H10ClF3N2O2S — CID 46910672

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid
SMILESCn1c(Sc2ncc(C(F)(F)F)cc2Cl)c(C(=O)O)c2ccccc21
InChIInChI=1S/C16H10ClF3N2O2S/c1-22-11-5-3-2-4-9(11)12(15(23)24)14(22)25-13-10(17)6-8(7-21-13)16(18,19)20/h2-7H,1H3,(H,23,24)
InChIKeyNIXOWUNUPPPHED-UHFFFAOYSA-N
MW386.78 g/mol
LogP5.09
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid (PubChem CID 46910672) has the molecular formula C16H10ClF3N2O2S and a molecular weight of 386.78 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid
PubChem CID46910672
Molecular FormulaC16H10ClF3N2O2S
Molecular Weight386.78 g/mol
Exact Mass386.01
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid
SMILESCn1c(Sc2ncc(C(F)(F)F)cc2Cl)c(C(=O)O)c2ccccc21
InChIInChI=1S/C16H10ClF3N2O2S/c1-22-11-5-3-2-4-9(11)12(15(23)24)14(22)25-13-10(17)6-8(7-21-13)16(18,19)20/h2-7H,1H3,(H,23,24)
InChIKeyNIXOWUNUPPPHED-UHFFFAOYSA-N
XLogP5.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.78
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(1-phenylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 1474303
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 81231058
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-2-oxoacetamide
CID 3270209
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid
CID 46926734
3-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 2460313
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4851947
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
CID 8852189
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-3-yl]-2,2,2-trifluoroethanone
CID 24959859
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea
CID 2767108
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2418811
3-chloro-1-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2441645
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2548045

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid (CID 46910672) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid is Cn1c(Sc2ncc(C(F)(F)F)cc2Cl)c(C(=O)O)c2ccccc21.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid?
The InChIKey is NIXOWUNUPPPHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2S/c1-22-11-5-3-2-4-9(11)12(15(23)24)14(22)25-13-10(17)6-8(7-21-13)16(18,19)20/h2-7H,1H3,(H,23,24).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid has a molecular weight of 386.78 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 46910672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).