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

C24H21N3O7S — CID 5294348

IUPAC(3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCCOc1ccccc1/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C24H21N3O7S/c1-3-34-23-7-5-4-6-17(23)12-18-15-25(35(32,33)20-10-8-16(2)9-11-20)21-13-19(26(28)29)14-22(24(18)21)27(30)31/h4-14H,3,15H2,1-2H3/b18-12+
InChIKeyLNHRZDMWWICZNO-LDADJPATSA-N
MW495.51 g/mol
LogP4.96
Rot. Bonds7

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

(3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5294348) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.

Molecular Properties

Compound Name(3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
PubChem CID5294348
Molecular FormulaC24H21N3O7S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name(3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCCOc1ccccc1/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C24H21N3O7S/c1-3-34-23-7-5-4-6-17(23)12-18-15-25(35(32,33)20-10-8-16(2)9-11-20)21-13-19(26(28)29)14-22(24(18)21)27(30)31/h4-14H,3,15H2,1-2H3/b18-12+
InChIKeyLNHRZDMWWICZNO-LDADJPATSA-N
XLogP4.96
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.96
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-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5294348) is (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is CCOc1ccccc1/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is LNHRZDMWWICZNO-LDADJPATSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-3-34-23-7-5-4-6-17(23)12-18-15-25(35(32,33)20-10-8-16(2)9-11-20)21-13-19(26(28)29)14-22(24(18)21)27(30)31/h4-14H,3,15H2,1-2H3/b18-12+.
What are the key properties of (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 495.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5294348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).