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

C24H21N3O8S — CID 5293764

IUPAC(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1OC
InChIInChI=1S/C24H21N3O8S/c1-15-4-7-19(8-5-15)36(32,33)25-14-17(10-16-6-9-22(34-2)23(11-16)35-3)24-20(25)12-18(26(28)29)13-21(24)27(30)31/h4-13H,14H2,1-3H3/b17-10+
InChIKeyUJZJJDYSZSEUNU-LICLKQGHSA-N
MW511.51 g/mol
LogP4.58
Rot. Bonds7

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

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5293764) has the molecular formula C24H21N3O8S and a molecular weight of 511.51 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
PubChem CID5293764
Molecular FormulaC24H21N3O8S
Molecular Weight511.51 g/mol
Exact Mass511.10
IUPAC Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCOc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(C)cc3)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c32)cc1OC
InChIInChI=1S/C24H21N3O8S/c1-15-4-7-19(8-5-15)36(32,33)25-14-17(10-16-6-9-22(34-2)23(11-16)35-3)24-20(25)12-18(26(28)29)13-21(24)27(30)31/h4-13H,14H2,1-3H3/b17-10+
InChIKeyUJZJJDYSZSEUNU-LICLKQGHSA-N
XLogP4.58
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.58
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-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5293764) is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is COc1ccc(/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-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is UJZJJDYSZSEUNU-LICLKQGHSA-N. The full InChI is InChI=1S/C24H21N3O8S/c1-15-4-7-19(8-5-15)36(32,33)25-14-17(10-16-6-9-22(34-2)23(11-16)35-3)24-20(25)12-18(26(28)29)13-21(24)27(30)31/h4-13H,14H2,1-3H3/b17-10+.
What are the key properties of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 511.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5293764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).