(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

C50H35F3N4O8 — CID 160503418

IUPAC(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCNC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1ccccc1F.COC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1ccccc1F.O=C1Nc2cc(C(=O)O)ccc2/C1=C\c1ccccc1F
InChIInChI=1S/C17H13FN2O2.C17H12FNO3.C16H10FNO3/c1-19-16(21)11-6-7-12-13(17(22)20-15(12)9-11)8-10-4-2-3-5-14(10)18;1-22-17(21)11-6-7-12-13(16(20)19-15(12)9-11)8-10-4-2-3-5-14(10)18;17-13-4-2-1-3-9(13)7-12-11-6-5-10(16(20)21)8-14(11)18-15(12)19/h2-9H,1H3,(H,19,21)(H,20,22);2-9H,1H3,(H,19,20);1-8H,(H,18,19)(H,20,21)/b2*13-8+;12-7+
InChIKeyQSBVPZHZTQUTTE-LFWHTJJSSA-N
MW876.84 g/mol
LogP8.80
Rot. Bonds6

About (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 160503418) has the molecular formula C50H35F3N4O8 and a molecular weight of 876.84 g/mol. Its IUPAC name is (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Name(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID160503418
Molecular FormulaC50H35F3N4O8
Molecular Weight876.84 g/mol
Exact Mass876.24
IUPAC Name(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCNC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1ccccc1F.COC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1ccccc1F.O=C1Nc2cc(C(=O)O)ccc2/C1=C\c1ccccc1F
InChIInChI=1S/C17H13FN2O2.C17H12FNO3.C16H10FNO3/c1-19-16(21)11-6-7-12-13(17(22)20-15(12)9-11)8-10-4-2-3-5-14(10)18;1-22-17(21)11-6-7-12-13(16(20)19-15(12)9-11)8-10-4-2-3-5-14(10)18;17-13-4-2-1-3-9(13)7-12-11-6-5-10(16(20)21)8-14(11)18-15(12)19/h2-9H,1H3,(H,19,21)(H,20,22);2-9H,1H3,(H,19,20);1-8H,(H,18,19)(H,20,21)/b2*13-8+;12-7+
InChIKeyQSBVPZHZTQUTTE-LFWHTJJSSA-N
XLogP8.80
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.84
LogP ≤ 58.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate 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 (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (CID 160503418) is (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is CNC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1ccccc1F.COC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1ccccc1F.O=C1Nc2cc(C(=O)O)ccc2/C1=C\c1ccccc1F.
What is the InChIKey of (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is QSBVPZHZTQUTTE-LFWHTJJSSA-N. The full InChI is InChI=1S/C17H13FN2O2.C17H12FNO3.C16H10FNO3/c1-19-16(21)11-6-7-12-13(17(22)20-15(12)9-11)8-10-4-2-3-5-14(10)18;1-22-17(21)11-6-7-12-13(16(20)19-15(12)9-11)8-10-4-2-3-5-14(10)18;17-13-4-2-1-3-9(13)7-12-11-6-5-10(16(20)21)8-14(11)18-15(12)19/h2-9H,1H3,(H,19,21)(H,20,22);2-9H,1H3,(H,19,20);1-8H,(H,18,19)(H,20,21)/b2*13-8+;12-7+.
What are the key properties of (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 876.84 g/mol, XLogP of 8.80, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 160503418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).