4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid

C25H23ClF3N3O7S2 — CID 142297707

IUPAC4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid
SMILESCC1(C)/C(=C\C=C2/C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(F)(F)F)N(CCCS(=O)(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C25H23ClF3N3O7S2/c1-24(2)19-14-15(26)4-10-20(19)31(12-3-13-40(34,35)36)21(24)11-9-18-22(25(27,28)29)30-32(23(18)33)16-5-7-17(8-6-16)41(37,38)39/h4-11,14H,3,12-13H2,1-2H3,(H,34,35,36)(H,37,38,39)/b18-9-,21-11+
InChIKeyJKQTWQAVZCENBN-PNFZQLGFSA-N
MW634.05 g/mol
LogP4.74
Rot. Bonds7

About 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid

4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid (PubChem CID 142297707) has the molecular formula C25H23ClF3N3O7S2 and a molecular weight of 634.05 g/mol. Its IUPAC name is 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid
PubChem CID142297707
Molecular FormulaC25H23ClF3N3O7S2
Molecular Weight634.05 g/mol
Exact Mass633.06
IUPAC Name4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid
SMILESCC1(C)/C(=C\C=C2/C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(F)(F)F)N(CCCS(=O)(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C25H23ClF3N3O7S2/c1-24(2)19-14-15(26)4-10-20(19)31(12-3-13-40(34,35)36)21(24)11-9-18-22(25(27,28)29)30-32(23(18)33)16-5-7-17(8-6-16)41(37,38)39/h4-11,14H,3,12-13H2,1-2H3,(H,34,35,36)(H,37,38,39)/b18-9-,21-11+
InChIKeyJKQTWQAVZCENBN-PNFZQLGFSA-N
XLogP4.74
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.05
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(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
4-[(4Z)-4-[(2E)-2-[3-[6-[(2E)-2-[(2Z)-2-[1-(4-aminosulfanylphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 142297754
[(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium
CID 59783084
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 154396187
(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 91189337
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 140619093
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58700655
2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90752247
3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 145162776

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid (CID 142297707) is 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid is CC1(C)/C(=C\C=C2/C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(F)(F)F)N(CCCS(=O)(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is JKQTWQAVZCENBN-PNFZQLGFSA-N. The full InChI is InChI=1S/C25H23ClF3N3O7S2/c1-24(2)19-14-15(26)4-10-20(19)31(12-3-13-40(34,35)36)21(24)11-9-18-22(25(27,28)29)30-32(23(18)33)16-5-7-17(8-6-16)41(37,38)39/h4-11,14H,3,12-13H2,1-2H3,(H,34,35,36)(H,37,38,39)/b18-9-,21-11+.
What are the key properties of 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid?
4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 634.05 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 142297707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).