3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one

C21H17N3O — CID 54261469

IUPAC3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one
SMILESCN1C(=O)C(=C(c2ccccc2)c2cccc(N)n2)c2ccccc21
InChIInChI=1S/C21H17N3O/c1-24-17-12-6-5-10-15(17)20(21(24)25)19(14-8-3-2-4-9-14)16-11-7-13-18(22)23-16/h2-13H,1H3,(H2,22,23)
InChIKeyRDUSFASPCBUTSL-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.60
Rot. Bonds2

About 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one

3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one (PubChem CID 54261469) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one
PubChem CID54261469
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one
SMILESCN1C(=O)C(=C(c2ccccc2)c2cccc(N)n2)c2ccccc21
InChIInChI=1S/C21H17N3O/c1-24-17-12-6-5-10-15(17)20(21(24)25)19(14-8-3-2-4-9-14)16-11-7-13-18(22)23-16/h2-13H,1H3,(H2,22,23)
InChIKeyRDUSFASPCBUTSL-UHFFFAOYSA-N
XLogP3.60
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one?
The IUPAC name of 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one (CID 54261469) is 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one.
What is the SMILES notation for 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one?
The canonical SMILES for 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one is CN1C(=O)C(=C(c2ccccc2)c2cccc(N)n2)c2ccccc21.
What is the InChIKey of 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one?
The InChIKey is RDUSFASPCBUTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-24-17-12-6-5-10-15(17)20(21(24)25)19(14-8-3-2-4-9-14)16-11-7-13-18(22)23-16/h2-13H,1H3,(H2,22,23).
What are the key properties of 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one?
3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one has a molecular weight of 327.39 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-pyridinyl)-phenylmethylidene]-1-methylindol-2-one is sourced from PubChem (CID 54261469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).