5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol

C17H17N3OS — CID 135892873

IUPAC5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol
SMILESC=CCn1c(SC)nc(/C=C2\C(C)=Nc3ccccc32)c1O
InChIInChI=1S/C17H17N3OS/c1-4-9-20-16(21)15(19-17(20)22-3)10-13-11(2)18-14-8-6-5-7-12(13)14/h4-8,10,21H,1,9H2,2-3H3/b13-10+
InChIKeyLMFFXYBWFIUYCM-JLHYYAGUSA-N
MW311.41 g/mol
LogP4.14
Rot. Bonds4

About 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol

5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol (PubChem CID 135892873) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol.

Molecular Properties

Compound Name5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol
PubChem CID135892873
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol
SMILESC=CCn1c(SC)nc(/C=C2\C(C)=Nc3ccccc32)c1O
InChIInChI=1S/C17H17N3OS/c1-4-9-20-16(21)15(19-17(20)22-3)10-13-11(2)18-14-8-6-5-7-12(13)14/h4-8,10,21H,1,9H2,2-3H3/b13-10+
InChIKeyLMFFXYBWFIUYCM-JLHYYAGUSA-N
XLogP4.14
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
CID 102517224
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
CID 3108427
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
2-(2-methoxyphenyl)-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
CID 135757439
5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 135402168
4-[(Z)-(2-methylindol-3-ylidene)methyl]-2-thiophen-2-yl-1,3-oxazol-5-ol
CID 135608090
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
3-(4-fluorophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135474156
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
4-[(Z)-(2-methylindol-3-ylidene)methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-ol
CID 135420907
4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
CID 135435736
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol?
The IUPAC name of 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol (CID 135892873) is 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol.
What is the SMILES notation for 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol?
The canonical SMILES for 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol is C=CCn1c(SC)nc(/C=C2\C(C)=Nc3ccccc32)c1O.
What is the InChIKey of 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol?
The InChIKey is LMFFXYBWFIUYCM-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-4-9-20-16(21)15(19-17(20)22-3)10-13-11(2)18-14-8-6-5-7-12(13)14/h4-8,10,21H,1,9H2,2-3H3/b13-10+.
What are the key properties of 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol?
5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol has a molecular weight of 311.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-methylsulfanyl-3-prop-2-enylimidazol-4-ol is sourced from PubChem (CID 135892873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).