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

C26H24N2O8S2 — CID 59769819

IUPAC2-[[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
SMILESCC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=Nc2ccc(SOOO)cc21
InChIInChI=1S/C26H24N2O8S2/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22/h5-12,28-29,31H,1-4H3,(H,32,33,34)
InChIKeyCFPOPJSFVJQCCY-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.33
Rot. Bonds6

About 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

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 (PubChem CID 59769819) has the molecular formula C26H24N2O8S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID59769819
Molecular FormulaC26H24N2O8S2
Molecular Weight556.62 g/mol
Exact Mass556.10
IUPAC Name2-[[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
SMILESCC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=Nc2ccc(SOOO)cc21
InChIInChI=1S/C26H24N2O8S2/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22/h5-12,28-29,31H,1-4H3,(H,32,33,34)
InChIKeyCFPOPJSFVJQCCY-UHFFFAOYSA-N
XLogP5.33
TPSA154.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 6916241
(4E)-2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 5453637
1-[(4-fluorophenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 177470394
(2Z)-1-[(4-fluorophenyl)methyl]-2-[[(3Z)-3-[[1-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid
CID 177470395
2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 1215035
(4Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 11837595
2-[(3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)methyl]-4-[(3,3-dimethyl-3H-indol-2-yl)methylene]-3-hydroxy-2-cyclobuten-1-one
CID 11967784
[(2E)-2-[[(3Z)-3-[[3,3-dimethyl-1-(sulfomethyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]methanesulfonic acid
CID 21058255
2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindole-5-sulfonic acid
CID 21880534
(2E)-1-(5-carboxypentyl)-2-[[3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
CID 23596617
(2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
CID 23596619
2-[(Z)-[3-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 23596639

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=Nc2ccc(SOOO)cc21.
What is the InChIKey of 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?
The InChIKey is CFPOPJSFVJQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8S2/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22/h5-12,28-29,31H,1-4H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 556.62 g/mol, XLogP of 5.33, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59769819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).