2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate

C16H14NO5S- — CID 59538812

IUPAC2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate
SMILESC=C1C(=O)C(/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=C1[O-]
InChIInChI=1S/C16H15NO5S/c1-8-14(18)10(15(8)19)7-13-16(2,3)11-6-9(23(20,21)22)4-5-12(11)17-13/h4-7,17-18H,1H2,2-3H3,(H,20,21,22)/p-1/b13-7+
InChIKeyYHMWKXBUMQOXCS-NTUHNPAUSA-M
MW332.36 g/mol
LogP1.27
Rot. Bonds2

About 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate

2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate (PubChem CID 59538812) has the molecular formula C16H14NO5S- and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate
PubChem CID59538812
Molecular FormulaC16H14NO5S-
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate
SMILESC=C1C(=O)C(/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=C1[O-]
InChIInChI=1S/C16H15NO5S/c1-8-14(18)10(15(8)19)7-13-16(2,3)11-6-9(23(20,21)22)4-5-12(11)17-13/h4-7,17-18H,1H2,2-3H3,(H,20,21,22)/p-1/b13-7+
InChIKeyYHMWKXBUMQOXCS-NTUHNPAUSA-M
XLogP1.27
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[3-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid
CID 25241554
1-Ethyl-2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)methylidene]-3,3-dimethylindole-5-sulfonic acid
CID 53643285
4-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-2,2-dimethyl-9H-carbazol-4-yl]butane-1-sulfonic acid
CID 53701205
(2E)-2-[(2-hydroxy-3-methylidene-4-oxocyclobuten-1-yl)methylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
CID 59538813
(2E)-2-[[(3E)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
CID 59538847
dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate
CID 59769818
2-[[3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
CID 59769819
2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate
CID 59769821
2-[[3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)-1H-indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid
CID 59769822
2-[[3-[(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindole-5-sulfonic acid
CID 74412290
7-(2-butoxy-3,4-dioxocyclobuten-1-yl)-7-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)heptanoic acid
CID 88161645
(2Z)-1-ethyl-2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)methylidene]-3,3-dimethylindole-5-sulfonic acid
CID 88195392

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate (CID 59538812) is 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate is C=C1C(=O)C(/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=C1[O-].
What is the InChIKey of 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate?
The InChIKey is YHMWKXBUMQOXCS-NTUHNPAUSA-M. The full InChI is InChI=1S/C16H15NO5S/c1-8-14(18)10(15(8)19)7-13-16(2,3)11-6-9(23(20,21)22)4-5-12(11)17-13/h4-7,17-18H,1H2,2-3H3,(H,20,21,22)/p-1/b13-7+.
What are the key properties of 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate?
2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate has a molecular weight of 332.36 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)methyl]-4-methylidene-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59538812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).