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

C17H15ClN2S — CID 162666343

IUPAC5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C17H15ClN2S/c1-11(14-9-16(18)19-17(10-14)21-3)12-4-5-15-13(8-12)6-7-20(15)2/h4-10H,1H2,2-3H3
InChIKeyHEAFAXOGCWMIJA-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.01
Rot. Bonds3

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

5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole (PubChem CID 162666343) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole.

Molecular Properties

Compound Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole
PubChem CID162666343
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C17H15ClN2S/c1-11(14-9-16(18)19-17(10-14)21-3)12-4-5-15-13(8-12)6-7-20(15)2/h4-10H,1H2,2-3H3
InChIKeyHEAFAXOGCWMIJA-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 155554901
CID 155554901
CID 9995233
CID 9995233
CID 10736518
CID 10736518
CID 11674063
CID 11674063
CID 25024148
CID 25024148
CID 25024724
CID 25024724
CID 162644266
CID 162644266
CID 162657318
CID 162657318
CID 162658964
CID 162658964
CID 162661902
CID 162661902
CID 162662208
CID 162662208
CID 162673576
CID 162673576

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole?
The IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole (CID 162666343) is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole.
What is the SMILES notation for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole?
The canonical SMILES for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole is C=C(c1cc(Cl)nc(SC)c1)c1ccc2c(ccn2C)c1.
What is the InChIKey of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole?
The InChIKey is HEAFAXOGCWMIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c1-11(14-9-16(18)19-17(10-14)21-3)12-4-5-15-13(8-12)6-7-20(15)2/h4-10H,1H2,2-3H3.
What are the key properties of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole?
5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole has a molecular weight of 314.84 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole is sourced from PubChem (CID 162666343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).