3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

C27H32NO5S2- — CID 58625611

IUPAC3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
SMILESCCC1C(=O)C(=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(=O)C(CC)C1=S
InChIInChI=1S/C27H33NO5S2/c1-5-18-24(29)20(25(30)19(6-2)26(18)34)12-7-10-15-23-27(3,4)21-13-8-9-14-22(21)28(23)16-11-17-35(31,32)33/h7-10,12-15,18-19H,5-6,11,16-17H2,1-4H3,(H,31,32,33)/p-1
InChIKeyCTVRNQIZDWYDAK-UHFFFAOYSA-M
MW514.69 g/mol
LogP4.66
Rot. Bonds8

About 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (PubChem CID 58625611) has the molecular formula C27H32NO5S2- and a molecular weight of 514.69 g/mol. Its IUPAC name is 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
PubChem CID58625611
Molecular FormulaC27H32NO5S2-
Molecular Weight514.69 g/mol
Exact Mass514.17
IUPAC Name3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
SMILESCCC1C(=O)C(=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(=O)C(CC)C1=S
InChIInChI=1S/C27H33NO5S2/c1-5-18-24(29)20(25(30)19(6-2)26(18)34)12-7-10-15-23-27(3,4)21-13-8-9-14-22(21)28(23)16-11-17-35(31,32)33/h7-10,12-15,18-19H,5-6,11,16-17H2,1-4H3,(H,31,32,33)/p-1
InChIKeyCTVRNQIZDWYDAK-UHFFFAOYSA-M
XLogP4.66
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (CID 58625611) is 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is CCC1C(=O)C(=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(=O)C(CC)C1=S.
What is the InChIKey of 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
The InChIKey is CTVRNQIZDWYDAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33NO5S2/c1-5-18-24(29)20(25(30)19(6-2)26(18)34)12-7-10-15-23-27(3,4)21-13-8-9-14-22(21)28(23)16-11-17-35(31,32)33/h7-10,12-15,18-19H,5-6,11,16-17H2,1-4H3,(H,31,32,33)/p-1.
What are the key properties of 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?
3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 514.69 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58625611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).