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

C19H18N2O2S2 — CID 162659862

IUPAC5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
SMILESC=C(c1cc(SC)nc(SC)c1)c1ccc2c(c1)c(C(=O)O)cn2C
InChIInChI=1S/C19H18N2O2S2/c1-11(13-8-17(24-3)20-18(9-13)25-4)12-5-6-16-14(7-12)15(19(22)23)10-21(16)2/h5-10H,1H2,2-4H3,(H,22,23)
InChIKeyMOJYPIJIRIRHJX-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.78
Rot. Bonds5

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

5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid (PubChem CID 162659862) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
PubChem CID162659862
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
SMILESC=C(c1cc(SC)nc(SC)c1)c1ccc2c(c1)c(C(=O)O)cn2C
InChIInChI=1S/C19H18N2O2S2/c1-11(13-8-17(24-3)20-18(9-13)25-4)12-5-6-16-14(7-12)15(19(22)23)10-21(16)2/h5-10H,1H2,2-4H3,(H,22,23)
InChIKeyMOJYPIJIRIRHJX-UHFFFAOYSA-N
XLogP4.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid with MolForge

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Related Compounds

1-Methylindole-3-carboxylic acid
CID 854040
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
2-[3-Cyano-1-(cyclopropylmethyl)indol-5-yl]pyridine-4-carboxylic acid
CID 51353128
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 156805892
[2,6-Bis(methylsulfanyl)-4-pyridinyl]-(1-methylindol-5-yl)methanone
CID 162646846
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxamide
CID 162649227
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carbaldehyde
CID 162652396
1-Ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162658959
1-(prop-2-en-1-yl)-1H-indole-3-carboxylic acid
CID 28599882
5-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-1H-indole-3-carboxylic acid
CID 156011972

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid (CID 162659862) is 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid is C=C(c1cc(SC)nc(SC)c1)c1ccc2c(c1)c(C(=O)O)cn2C.
What is the InChIKey of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid?
The InChIKey is MOJYPIJIRIRHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-11(13-8-17(24-3)20-18(9-13)25-4)12-5-6-16-14(7-12)15(19(22)23)10-21(16)2/h5-10H,1H2,2-4H3,(H,22,23).
What are the key properties of 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid?
5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 370.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 162659862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).