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

C18H18N2S2 — CID 162658964

IUPAC5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole
SMILESC=C(c1cc(SC)nc(SC)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C18H18N2S2/c1-12(15-10-17(21-3)19-18(11-15)22-4)13-5-6-16-14(9-13)7-8-20(16)2/h5-11H,1H2,2-4H3
InChIKeyMRKKHNYTGFLVOW-UHFFFAOYSA-N
MW326.49 g/mol
LogP5.08
Rot. Bonds4

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

5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole (PubChem CID 162658964) has the molecular formula C18H18N2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole.

Molecular Properties

Compound Name5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole
PubChem CID162658964
Molecular FormulaC18H18N2S2
Molecular Weight326.49 g/mol
Exact Mass326.09
IUPAC Name5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole
SMILESC=C(c1cc(SC)nc(SC)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C18H18N2S2/c1-12(15-10-17(21-3)19-18(11-15)22-4)13-5-6-16-14(9-13)7-8-20(16)2/h5-11H,1H2,2-4H3
InChIKeyMRKKHNYTGFLVOW-UHFFFAOYSA-N
XLogP5.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole?
The IUPAC name of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole (CID 162658964) is 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole.
What is the SMILES notation for 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole?
The canonical SMILES for 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole is C=C(c1cc(SC)nc(SC)c1)c1ccc2c(ccn2C)c1.
What is the InChIKey of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole?
The InChIKey is MRKKHNYTGFLVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S2/c1-12(15-10-17(21-3)19-18(11-15)22-4)13-5-6-16-14(9-13)7-8-20(16)2/h5-11H,1H2,2-4H3.
What are the key properties of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole?
5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole has a molecular weight of 326.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole is sourced from PubChem (CID 162658964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).