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

C18H14ClN3S — CID 162661902

IUPAC5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C#N)cn2C
InChIInChI=1S/C18H14ClN3S/c1-11(13-7-17(19)21-18(8-13)23-3)12-4-5-16-15(6-12)14(9-20)10-22(16)2/h4-8,10H,1H2,2-3H3
InChIKeyHUEZYQYLSQCNOZ-UHFFFAOYSA-N
MW339.85 g/mol
LogP4.88
Rot. Bonds3

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

5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile (PubChem CID 162661902) has the molecular formula C18H14ClN3S and a molecular weight of 339.85 g/mol. Its IUPAC name is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile
PubChem CID162661902
Molecular FormulaC18H14ClN3S
Molecular Weight339.85 g/mol
Exact Mass339.06
IUPAC Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C#N)cn2C
InChIInChI=1S/C18H14ClN3S/c1-11(13-7-17(19)21-18(8-13)23-3)12-4-5-16-15(6-12)14(9-20)10-22(16)2/h4-8,10H,1H2,2-3H3
InChIKeyHUEZYQYLSQCNOZ-UHFFFAOYSA-N
XLogP4.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorobenzyl)-1H-indole-3-carbonitrile
CID 2236605
6-Chloro-1-methyl-2-pyridin-3-ylindole-3-carbonitrile
CID 58215749
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carbonitrile
CID 162657318
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole
CID 162658964
(2-Chloro-6-methylsulfanyl-4-pyridinyl)-(1-methylindol-5-yl)methanone
CID 162662208
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole
CID 162666343
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile
CID 44523409
4-[1-(1-Methylindol-5-yl)ethenyl]pyridine-2-carbonitrile
CID 155530492
(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155531562
(2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155536338
N-[(2-chloro-6-methylsulfanyl-4-pyridinyl)-(1-methylindol-5-yl)methylidene]hydroxylamine
CID 162650831
N-[[2,6-bis(methylsulfanyl)-4-pyridinyl]-(1-methylindol-5-yl)methylidene]hydroxylamine
CID 162653957

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile?
The IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile (CID 162661902) is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile.
What is the SMILES notation for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile?
The canonical SMILES for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile is C=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C#N)cn2C.
What is the InChIKey of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile?
The InChIKey is HUEZYQYLSQCNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3S/c1-11(13-7-17(19)21-18(8-13)23-3)12-4-5-16-15(6-12)14(9-20)10-22(16)2/h4-8,10H,1H2,2-3H3.
What are the key properties of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile?
5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbonitrile has a molecular weight of 339.85 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 162661902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).