1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid

C14H17NO3S — CID 123627481

IUPAC1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
SMILESC=CC=C1N(C)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C14H17NO3S/c1-5-6-13-14(2,3)11-9-10(19(16,17)18)7-8-12(11)15(13)4/h5-9H,1H2,2-4H3,(H,16,17,18)
InChIKeyRZDZVCMYKVAPSB-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.73
Rot. Bonds2

About 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid

1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid (PubChem CID 123627481) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid.

Molecular Properties

Compound Name1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
PubChem CID123627481
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
SMILESC=CC=C1N(C)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C14H17NO3S/c1-5-6-13-14(2,3)11-9-10(19(16,17)18)7-8-12(11)15(13)4/h5-9H,1H2,2-4H3,(H,16,17,18)
InChIKeyRZDZVCMYKVAPSB-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 59951545
(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid
CID 177475428
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium
CID 178113034
2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid
CID 175823615
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-sulfonic acid
CID 167996638
(2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole
CID 59891684
(2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid
CID 134593526
(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 18721208
(2E)-3,3-dimethyl-2-[(E,4Z)-4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 25255026
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
CID 122536716

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid?
The IUPAC name of 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid (CID 123627481) is 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid.
What is the SMILES notation for 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid?
The canonical SMILES for 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid is C=CC=C1N(C)c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid?
The InChIKey is RZDZVCMYKVAPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-5-6-13-14(2,3)11-9-10(19(16,17)18)7-8-12(11)15(13)4/h5-9H,1H2,2-4H3,(H,16,17,18).
What are the key properties of 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid?
1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid has a molecular weight of 279.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid is sourced from PubChem (CID 123627481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).