3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C23H27N3O6S — CID 91050775

IUPAC3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
SMILESCn1c(O)c(C=C=CC=C2N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C23H27N3O6S/c1-23(2)17-11-6-7-12-18(17)26(14-9-15-33(30,31)32)19(23)13-8-5-10-16-20(27)24(3)22(29)25(4)21(16)28/h6-8,10-13,27H,9,14-15H2,1-4H3,(H,30,31,32)
InChIKeyDWNYKZYHAUNPLL-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.92
Rot. Bonds6

About 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 91050775) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
PubChem CID91050775
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
SMILESCn1c(O)c(C=C=CC=C2N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C23H27N3O6S/c1-23(2)17-11-6-7-12-18(17)26(14-9-15-33(30,31)32)19(23)13-8-5-10-16-20(27)24(3)22(29)25(4)21(16)28/h6-8,10-13,27H,9,14-15H2,1-4H3,(H,30,31,32)
InChIKeyDWNYKZYHAUNPLL-UHFFFAOYSA-N
XLogP1.92
TPSA121.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 91190912
3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 58625612
benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
CID 123987291
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 159451154
[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium
CID 143373418
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
4-[2-[5-[1-(3-aminopropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 147355880
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 88934278
3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid
CID 143637739
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 91050775) is 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is Cn1c(O)c(C=C=CC=C2N(CCCS(=O)(=O)O)c3ccccc3C2(C)C)c(=O)n(C)c1=O.
What is the InChIKey of 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?
The InChIKey is DWNYKZYHAUNPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-23(2)17-11-6-7-12-18(17)26(14-9-15-33(30,31)32)19(23)13-8-5-10-16-20(27)24(3)22(29)25(4)21(16)28/h6-8,10-13,27H,9,14-15H2,1-4H3,(H,30,31,32).
What are the key properties of 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?
3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 473.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)buta-2,3-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91050775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).