(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one

C13H11N3O — CID 39950213

IUPAC(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
SMILESCn1cc(/C=C2/C(=O)Nc3ccccc32)cn1
InChIInChI=1S/C13H11N3O/c1-16-8-9(7-14-16)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-8H,1H3,(H,15,17)/b11-6+
InChIKeyKDVFJMQBPCTBTO-IZZDOVSWSA-N
MW225.25 g/mol
LogP1.91
Rot. Bonds1

About (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one

(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 39950213) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID39950213
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one
SMILESCn1cc(/C=C2/C(=O)Nc3ccccc32)cn1
InChIInChI=1S/C13H11N3O/c1-16-8-9(7-14-16)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-8H,1H3,(H,15,17)/b11-6+
InChIKeyKDVFJMQBPCTBTO-IZZDOVSWSA-N
XLogP1.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one (CID 39950213) is (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one is Cn1cc(/C=C2/C(=O)Nc3ccccc32)cn1.
What is the InChIKey of (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is KDVFJMQBPCTBTO-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H11N3O/c1-16-8-9(7-14-16)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-8H,1H3,(H,15,17)/b11-6+.
What are the key properties of (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 225.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 39950213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).