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

C23H19N3O7S — CID 5293760

IUPAC(3Z)-3-[(4-methoxyphenyl)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)cc1
InChIInChI=1S/C23H19N3O7S/c1-15-3-9-20(10-4-15)34(31,32)24-14-17(11-16-5-7-19(33-2)8-6-16)23-21(24)12-18(25(27)28)13-22(23)26(29)30/h3-13H,14H2,1-2H3/b17-11+
InChIKeyZZEHJDWJFBMJAH-GZTJUZNOSA-N
MW481.49 g/mol
LogP4.57
Rot. Bonds6

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

(3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5293760) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is (3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.

Molecular Properties

Compound Name(3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
PubChem CID5293760
Molecular FormulaC23H19N3O7S
Molecular Weight481.49 g/mol
Exact Mass481.09
IUPAC Name(3Z)-3-[(4-methoxyphenyl)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)cc1
InChIInChI=1S/C23H19N3O7S/c1-15-3-9-20(10-4-15)34(31,32)24-14-17(11-16-5-7-19(33-2)8-6-16)23-21(24)12-18(25(27)28)13-22(23)26(29)30/h3-13H,14H2,1-2H3/b17-11+
InChIKeyZZEHJDWJFBMJAH-GZTJUZNOSA-N
XLogP4.57
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5293760) is (3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-[(4-methoxyphenyl)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)cc1.
What is the InChIKey of (3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is ZZEHJDWJFBMJAH-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-15-3-9-20(10-4-15)34(31,32)24-14-17(11-16-5-7-19(33-2)8-6-16)23-21(24)12-18(25(27)28)13-22(23)26(29)30/h3-13H,14H2,1-2H3/b17-11+.
What are the key properties of (3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 481.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5293760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).