(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

C26H27N3O10S3 — CID 25255026

IUPAC(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
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C1\N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C26H27N3O10S3/c1-17-21(25(30)29(27-17)18-8-10-19(11-9-18)41(34,35)36)6-4-5-7-24-26(2,3)22-16-20(42(37,38)39)12-13-23(22)28(24)14-15-40(31,32)33/h4-13,16H,14-15H2,1-3H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b5-4+,21-6-,24-7+
InChIKeyLYUSEJBPXXJYIT-FMCNBPECSA-N
MW637.71 g/mol
LogP2.95
Rot. Bonds8

About (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

(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 (PubChem CID 25255026) has the molecular formula C26H27N3O10S3 and a molecular weight of 637.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25255026
Molecular FormulaC26H27N3O10S3
Molecular Weight637.71 g/mol
Exact Mass637.09
IUPAC Name(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
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C1\N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C26H27N3O10S3/c1-17-21(25(30)29(27-17)18-8-10-19(11-9-18)41(34,35)36)6-4-5-7-24-26(2,3)22-16-20(42(37,38)39)12-13-23(22)28(24)14-15-40(31,32)33/h4-13,16H,14-15H2,1-3H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b5-4+,21-6-,24-7+
InChIKeyLYUSEJBPXXJYIT-FMCNBPECSA-N
XLogP2.95
TPSA199.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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
4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156
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
2-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(2-sulfoethylsulfonyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]ethanesulfonic acid
CID 20611960
4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 154396187
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
(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
CID 122536716
4-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-2-[(2Z)-2-[1-[4-(dodecylamino)sulfanylphenyl]-3-methyl-5-oxopyrazol-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-tridecylbenzenesulfonamide
CID 145162759
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate
CID 136918651
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C1\N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of (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?
The InChIKey is LYUSEJBPXXJYIT-FMCNBPECSA-N. The full InChI is InChI=1S/C26H27N3O10S3/c1-17-21(25(30)29(27-17)18-8-10-19(11-9-18)41(34,35)36)6-4-5-7-24-26(2,3)22-16-20(42(37,38)39)12-13-23(22)28(24)14-15-40(31,32)33/h4-13,16H,14-15H2,1-3H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/b5-4+,21-6-,24-7+.
What are the key properties of (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?
(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 has a molecular weight of 637.71 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25255026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).