3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

About 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 59966772) has the molecular formula C28H33NO8S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name	3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
PubChem CID	59966772
Molecular Formula	C28H33NO8S2
Molecular Weight	575.71 g/mol
Exact Mass	575.16
IUPAC Name	3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
SMILES	CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(O)cc3C2(C)C)=C(CS(=O)(=O)O)c2ccc(O)cc21
InChI	InChI=1S/C28H33NO8S2/c1-27(2)22(21(17-39(35,36)37)20-11-9-18(30)15-23(20)27)7-5-8-26-28(3,4)24-16-19(31)10-12-25(24)29(26)13-6-14-38(32,33)34/h5,7-12,15-16,30-31H,6,13-14,17H2,1-4H3,(H,32,33,34)(H,35,36,37)/b7-5+,26-8+
InChIKey	UUPIBVAXMUWORW-CQPRQNFUSA-N
XLogP	4.55
TPSA	152.44 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 59966772) is 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(O)cc3C2(C)C)=C(CS(=O)(=O)O)c2ccc(O)cc21.

What is the InChIKey of 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is UUPIBVAXMUWORW-CQPRQNFUSA-N. The full InChI is InChI=1S/C28H33NO8S2/c1-27(2)22(21(17-39(35,36)37)20-11-9-18(30)15-23(20)27)7-5-8-26-28(3,4)24-16-19(31)10-12-25(24)29(26)13-6-14-38(32,33)34/h5,7-12,15-16,30-31H,6,13-14,17H2,1-4H3,(H,32,33,34)(H,35,36,37)/b7-5+,26-8+.

What are the key properties of 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 575.71 g/mol, XLogP of 4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59966772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).