3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one

C21H15N3O2 — CID 54317034

IUPAC3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2cccc(C#Cc3ccncc3)c21
InChIInChI=1S/C21H15N3O2/c1-26-19-9-12-23-18(19)13-16-20-15(3-2-4-17(20)24-21(16)25)6-5-14-7-10-22-11-8-14/h2-4,7-13,23H,1H3,(H,24,25)
InChIKeySOYFKPDKCDIHMW-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.31
Rot. Bonds2

About 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one

3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one (PubChem CID 54317034) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
PubChem CID54317034
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
SMILESCOc1cc[nH]c1C=C1C(=O)Nc2cccc(C#Cc3ccncc3)c21
InChIInChI=1S/C21H15N3O2/c1-26-19-9-12-23-18(19)13-16-20-15(3-2-4-17(20)24-21(16)25)6-5-14-7-10-22-11-8-14/h2-4,7-13,23H,1H3,(H,24,25)
InChIKeySOYFKPDKCDIHMW-UHFFFAOYSA-N
XLogP3.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one?
The IUPAC name of 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one (CID 54317034) is 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one is COc1cc[nH]c1C=C1C(=O)Nc2cccc(C#Cc3ccncc3)c21.
What is the InChIKey of 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one?
The InChIKey is SOYFKPDKCDIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-26-19-9-12-23-18(19)13-16-20-15(3-2-4-17(20)24-21(16)25)6-5-14-7-10-22-11-8-14/h2-4,7-13,23H,1H3,(H,24,25).
What are the key properties of 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one?
3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one has a molecular weight of 341.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one is sourced from PubChem (CID 54317034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).