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

C18H18N2O9S2 — CID 76826060

IUPAC2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
SMILESCC1(C)C(=Cc2c(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)
InChIKeyQYTKNMXGJOUOLK-UHFFFAOYSA-N
MW470.48 g/mol
LogP-0.55
Rot. Bonds5

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

2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 76826060) has the molecular formula C18H18N2O9S2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
PubChem CID76826060
Molecular FormulaC18H18N2O9S2
Molecular Weight470.48 g/mol
Exact Mass470.05
IUPAC Name2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid
SMILESCC1(C)C(=Cc2c(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)
InChIKeyQYTKNMXGJOUOLK-UHFFFAOYSA-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 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid (CID 76826060) is 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 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(=Cc2c(O)c(=O)c2=O)N(CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is QYTKNMXGJOUOLK-UHFFFAOYSA-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).
What are the key properties of 2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethylindole-5-sulfonic acid?
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 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 76826060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).