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

C13H11N3O2 — CID 5289419

IUPAC(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIInChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
InChIKeyQNUKRWAIZMBVCU-WCIBSUBMSA-N
MW241.25 g/mol
LogP1.91
Rot. Bonds2

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

(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one (PubChem CID 5289419) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one
PubChem CID5289419
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIInChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
InChIKeyQNUKRWAIZMBVCU-WCIBSUBMSA-N
XLogP1.91
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one (CID 5289419) is (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2.
What is the InChIKey of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one?
The InChIKey is QNUKRWAIZMBVCU-WCIBSUBMSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-.
What are the key properties of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one?
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one has a molecular weight of 241.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 5289419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).