(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one

C13H8N2O3S — CID 22394616

IUPAC(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1cccs1
InChIInChI=1S/C13H8N2O3S/c16-13-11(7-9-2-1-5-19-9)10-6-8(15(17)18)3-4-12(10)14-13/h1-7H,(H,14,16)/b11-7+
InChIKeyUFEUBHVBIVQGFC-YRNVUSSQSA-N
MW272.29 g/mol
LogP3.15
Rot. Bonds2

About (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one

(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one (PubChem CID 22394616) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
PubChem CID22394616
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1cccs1
InChIInChI=1S/C13H8N2O3S/c16-13-11(7-9-2-1-5-19-9)10-6-8(15(17)18)3-4-12(10)14-13/h1-7H,(H,14,16)/b11-7+
InChIKeyUFEUBHVBIVQGFC-YRNVUSSQSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
CID 166485129
5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
N-methyl-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 57148124
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 46233682
(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 963022
3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 172828217
5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57167088
methane;5-nitro-1H-indole-2,3-dione
CID 174942814

Frequently Asked Questions

What is the IUPAC name of (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one (CID 22394616) is (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1cccs1.
What is the InChIKey of (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is UFEUBHVBIVQGFC-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-13-11(7-9-2-1-5-19-9)10-6-8(15(17)18)3-4-12(10)14-13/h1-7H,(H,14,16)/b11-7+.
What are the key properties of (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one?
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 272.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 22394616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).