(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

C22H17N3O6S — CID 5291978

IUPAC(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6S/c1-15-7-9-19(10-8-15)32(30,31)23-14-17(11-16-5-3-2-4-6-16)22-20(23)12-18(24(26)27)13-21(22)25(28)29/h2-13H,14H2,1H3/b17-11+
InChIKeyOMXOOXKWYGZUDI-GZTJUZNOSA-N
MW451.46 g/mol
LogP4.56
Rot. Bonds5

About (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole

(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (PubChem CID 5291978) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.

Molecular Properties

Compound Name(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
PubChem CID5291978
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6S/c1-15-7-9-19(10-8-15)32(30,31)23-14-17(11-16-5-3-2-4-6-16)22-20(23)12-18(24(26)27)13-21(22)25(28)29/h2-13H,14H2,1H3/b17-11+
InChIKeyOMXOOXKWYGZUDI-GZTJUZNOSA-N
XLogP4.56
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The IUPAC name of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole (CID 5291978) is (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole.
What is the SMILES notation for (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The canonical SMILES for (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1.
What is the InChIKey of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
The InChIKey is OMXOOXKWYGZUDI-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H17N3O6S/c1-15-7-9-19(10-8-15)32(30,31)23-14-17(11-16-5-3-2-4-6-16)22-20(23)12-18(24(26)27)13-21(22)25(28)29/h2-13H,14H2,1H3/b17-11+.
What are the key properties of (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole?
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole has a molecular weight of 451.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole is sourced from PubChem (CID 5291978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).