5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid

C18H15ClN2O2S — CID 162669933

IUPAC5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C(=O)O)cn2C
InChIInChI=1S/C18H15ClN2O2S/c1-10(12-7-16(19)20-17(8-12)24-3)11-4-5-15-13(6-11)14(18(22)23)9-21(15)2/h4-9H,1H2,2-3H3,(H,22,23)
InChIKeyGKHJEVVMMDWNSG-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.71
Rot. Bonds4

About 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid

5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid (PubChem CID 162669933) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid
PubChem CID162669933
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C(=O)O)cn2C
InChIInChI=1S/C18H15ClN2O2S/c1-10(12-7-16(19)20-17(8-12)24-3)11-4-5-15-13(6-11)14(18(22)23)9-21(15)2/h4-9H,1H2,2-3H3,(H,22,23)
InChIKeyGKHJEVVMMDWNSG-UHFFFAOYSA-N
XLogP4.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
2-[3-Chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897185
2-(3-Chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897186
1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 156805892
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide
CID 162644266
1-Ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162658959
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
CID 162659862
(2-Chloro-6-methylsulfanyl-4-pyridinyl)-(1-methylindol-5-yl)methanone
CID 162662208
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbaldehyde
CID 162673576
5-[4-[[Bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
CID 162644108
1-Ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162655329
1-Ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162668995

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid (CID 162669933) is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid is C=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C(=O)O)cn2C.
What is the InChIKey of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid?
The InChIKey is GKHJEVVMMDWNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-10(12-7-16(19)20-17(8-12)24-3)11-4-5-15-13(6-11)14(18(22)23)9-21(15)2/h4-9H,1H2,2-3H3,(H,22,23).
What are the key properties of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid?
5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 358.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 162669933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).