(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid

C18H18N2O9S2 — CID 58594434

IUPAC(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
SMILESCC1(C)/C(=C/c2c(O)c(=O)c2=O)N(CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C18H18N2O9S2/c1-18(2)11-6-9(31(27,28)29)4-5-12(11)20(8-14(21)19-30(3,25)26)13(18)7-10-15(22)17(24)16(10)23/h4-7,22H,8H2,1-3H3,(H,19,21)(H,27,28,29)/b13-7-
InChIKeyQYTKNMXGJOUOLK-QPEQYQDCSA-N
MW470.48 g/mol
LogP-0.55
Rot. Bonds5

About (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid

(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 58594434) has the molecular formula C18H18N2O9S2 and a molecular weight of 470.48 g/mol. Its IUPAC name is (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
PubChem CID58594434
Molecular FormulaC18H18N2O9S2
Molecular Weight470.48 g/mol
Exact Mass470.05
IUPAC Name(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
SMILESCC1(C)/C(=C/c2c(O)c(=O)c2=O)N(CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C18H18N2O9S2/c1-18(2)11-6-9(31(27,28)29)4-5-12(11)20(8-14(21)19-30(3,25)26)13(18)7-10-15(22)17(24)16(10)23/h4-7,22H,8H2,1-3H3,(H,19,21)(H,27,28,29)/b13-7-
InChIKeyQYTKNMXGJOUOLK-QPEQYQDCSA-N
XLogP-0.55
TPSA175.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid with MolForge

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Related Compounds

3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130283151
3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 89433108
3-[(E)-[5-(5-tert-butylthiophen-2-yl)-1-hexyl-3,3-dimethylindol-2-ylidene]methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 58489244
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
1-[(4-carboxyphenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-carboxyphenyl)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 177384292
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
CID 123627481
2-[[3-[(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-[6-(6-hydroxyhexylamino)-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 172678487
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
2-[[2,4-dihydroxy-3-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173286950
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid (CID 58594434) is (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid is CC1(C)/C(=C/c2c(O)c(=O)c2=O)N(CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is QYTKNMXGJOUOLK-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H18N2O9S2/c1-18(2)11-6-9(31(27,28)29)4-5-12(11)20(8-14(21)19-30(3,25)26)13(18)7-10-15(22)17(24)16(10)23/h4-7,22H,8H2,1-3H3,(H,19,21)(H,27,28,29)/b13-7-.
What are the key properties of (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
(2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 470.48 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 58594434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).