diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate

C31H30N2O10S — CID 135024182

IUPACdiethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(-c2ccc(OC)c(OC)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc12)C(=O)OCC
InChIInChI=1S/C31H30N2O10S/c1-6-42-30(34)25(31(35)43-7-2)18-24-23-17-21(33(36)37)11-14-26(23)32(44(38,39)22-12-8-19(3)9-13-22)29(24)20-10-15-27(40-4)28(16-20)41-5/h8-18H,6-7H2,1-5H3
InChIKeyFUDICDSXPDZTFX-UHFFFAOYSA-N
MW622.65 g/mol
LogP5.29
Rot. Bonds11

About diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate

diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate (PubChem CID 135024182) has the molecular formula C31H30N2O10S and a molecular weight of 622.65 g/mol. Its IUPAC name is diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate
PubChem CID135024182
Molecular FormulaC31H30N2O10S
Molecular Weight622.65 g/mol
Exact Mass622.16
IUPAC Namediethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(-c2ccc(OC)c(OC)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc12)C(=O)OCC
InChIInChI=1S/C31H30N2O10S/c1-6-42-30(34)25(31(35)43-7-2)18-24-23-17-21(33(36)37)11-14-26(23)32(44(38,39)22-12-8-19(3)9-13-22)29(24)20-10-15-27(40-4)28(16-20)41-5/h8-18H,6-7H2,1-5H3
InChIKeyFUDICDSXPDZTFX-UHFFFAOYSA-N
XLogP5.29
TPSA153.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
3-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257909
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 135007214
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole
CID 110169564
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate (CID 135024182) is diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1c(-c2ccc(OC)c(OC)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate?
The InChIKey is FUDICDSXPDZTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O10S/c1-6-42-30(34)25(31(35)43-7-2)18-24-23-17-21(33(36)37)11-14-26(23)32(44(38,39)22-12-8-19(3)9-13-22)29(24)20-10-15-27(40-4)28(16-20)41-5/h8-18H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate?
diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate has a molecular weight of 622.65 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate is sourced from PubChem (CID 135024182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).