[(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

C28H29N2O8S2+ — CID 21058255

IUPAC[(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
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3/N(CS(=O)(=O)O)c4ccccc4C3(C)C)=C2O)=[N+](CS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C28H28N2O8S2/c1-27(2)19-9-5-7-11-21(19)29(15-39(33,34)35)23(27)13-17-25(31)18(26(17)32)14-24-28(3,4)20-10-6-8-12-22(20)30(24)16-40(36,37)38/h5-14H,15-16H2,1-4H3,(H2-,31,32,33,34,35,36,37,38)/p+1
InChIKeyUWCGZZXMWLFFPU-UHFFFAOYSA-O
MW585.68 g/mol
LogP3.76
Rot. Bonds6

About [(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

[(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 (PubChem CID 21058255) has the molecular formula C28H29N2O8S2+ and a molecular weight of 585.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID21058255
Molecular FormulaC28H29N2O8S2+
Molecular Weight585.68 g/mol
Exact Mass585.14
IUPAC Name[(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
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3/N(CS(=O)(=O)O)c4ccccc4C3(C)C)=C2O)=[N+](CS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C28H28N2O8S2/c1-27(2)19-9-5-7-11-21(19)29(15-39(33,34)35)23(27)13-17-25(31)18(26(17)32)14-24-28(3,4)20-10-6-8-12-22(20)30(24)16-40(36,37)38/h5-14H,15-16H2,1-4H3,(H2-,31,32,33,34,35,36,37,38)/p+1
InChIKeyUWCGZZXMWLFFPU-UHFFFAOYSA-O
XLogP3.76
TPSA152.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)C(/C=C2\C(=O)C(/C=C3/N(CS(=O)(=O)O)c4ccccc4C3(C)C)=C2O)=[N+](CS(=O)(=O)O)c2ccccc21.
What is the InChIKey of [(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?
The InChIKey is UWCGZZXMWLFFPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N2O8S2/c1-27(2)19-9-5-7-11-21(19)29(15-39(33,34)35)23(27)13-17-25(31)18(26(17)32)14-24-28(3,4)20-10-6-8-12-22(20)30(24)16-40(36,37)38/h5-14H,15-16H2,1-4H3,(H2-,31,32,33,34,35,36,37,38)/p+1.
What are the key properties of [(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?
[(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 has a molecular weight of 585.68 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 21058255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).