(3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

C25H23N3O8S — CID 5294069

IUPAC(3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1OC
InChIInChI=1S/C25H23N3O8S/c1-4-36-23-10-7-17(12-24(23)35-3)11-18-15-26(37(33,34)20-8-5-16(2)6-9-20)21-13-19(27(29)30)14-22(25(18)21)28(31)32/h5-14H,4,15H2,1-3H3/b18-11+
InChIKeyIKXIFHRFGBTKLG-WOJGMQOQSA-N
MW525.54 g/mol
LogP4.97
Rot. Bonds8

About (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

(3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5294069) has the molecular formula C25H23N3O8S and a molecular weight of 525.54 g/mol. Its IUPAC name is (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.

Molecular Properties

Compound Name(3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
PubChem CID5294069
Molecular FormulaC25H23N3O8S
Molecular Weight525.54 g/mol
Exact Mass525.12
IUPAC Name(3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1OC
InChIInChI=1S/C25H23N3O8S/c1-4-36-23-10-7-17(12-24(23)35-3)11-18-15-26(37(33,34)20-8-5-16(2)6-9-20)21-13-19(27(29)30)14-22(25(18)21)28(31)32/h5-14H,4,15H2,1-3H3/b18-11+
InChIKeyIKXIFHRFGBTKLG-WOJGMQOQSA-N
XLogP4.97
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5294069) is (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is CCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1OC.
What is the InChIKey of (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is IKXIFHRFGBTKLG-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H23N3O8S/c1-4-36-23-10-7-17(12-24(23)35-3)11-18-15-26(37(33,34)20-8-5-16(2)6-9-20)21-13-19(27(29)30)14-22(25(18)21)28(31)32/h5-14H,4,15H2,1-3H3/b18-11+.
What are the key properties of (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 525.54 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5294069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).