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

C12H9N3O — CID 6419833

IUPAC(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cnc[nH]1
InChIInChI=1S/C12H9N3O/c16-12-10(5-8-6-13-7-14-8)9-3-1-2-4-11(9)15-12/h1-7H,(H,13,14)(H,15,16)/b10-5+
InChIKeyVEEGZPWAAPPXRB-BJMVGYQFSA-N
MW211.22 g/mol
LogP1.90
Rot. Bonds1

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

(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (PubChem CID 6419833) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
PubChem CID6419833
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cnc[nH]1
InChIInChI=1S/C12H9N3O/c16-12-10(5-8-6-13-7-14-8)9-3-1-2-4-11(9)15-12/h1-7H,(H,13,14)(H,15,16)/b10-5+
InChIKeyVEEGZPWAAPPXRB-BJMVGYQFSA-N
XLogP1.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Roquefortine
CID 21608802
Xl-999
CID 10433653
3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone
CID 5311136
Histidyltryptophyldiketopiperazine
CID 24066854
Isoroquefortine C
CID 5935070
3-(1H-imidazol-5-ylmethylene)-1,3-dihydro-2H-indol-2-one
CID 5714572
(Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one
CID 5908088
1H-Benzimidazole-4-carboxamide
CID 10130109
5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 11165629
3-[(Z)-(2-ethyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
CID 5714570
3-[(Z)-(2-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 5714575
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (CID 6419833) is (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1cnc[nH]1.
What is the InChIKey of (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The InChIKey is VEEGZPWAAPPXRB-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H9N3O/c16-12-10(5-8-6-13-7-14-8)9-3-1-2-4-11(9)15-12/h1-7H,(H,13,14)(H,15,16)/b10-5+.
What are the key properties of (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one has a molecular weight of 211.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 6419833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).