1-butyl-3-isoquinolin-5-yliminoindol-2-one

C21H19N3O — CID 2554227

IUPAC1-butyl-3-isoquinolin-5-yliminoindol-2-one
SMILESCCCCN1C(=O)/C(=N\c2cccc3cnccc23)c2ccccc21
InChIInChI=1S/C21H19N3O/c1-2-3-13-24-19-10-5-4-8-17(19)20(21(24)25)23-18-9-6-7-15-14-22-12-11-16(15)18/h4-12,14H,2-3,13H2,1H3/b23-20-
InChIKeyLXYJKUAYBDRLPC-ATJXCDBQSA-N
MW329.40 g/mol
LogP4.50
Rot. Bonds4

About 1-butyl-3-isoquinolin-5-yliminoindol-2-one

1-butyl-3-isoquinolin-5-yliminoindol-2-one (PubChem CID 2554227) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-butyl-3-isoquinolin-5-yliminoindol-2-one.

Molecular Properties

Compound Name1-butyl-3-isoquinolin-5-yliminoindol-2-one
PubChem CID2554227
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name1-butyl-3-isoquinolin-5-yliminoindol-2-one
SMILESCCCCN1C(=O)/C(=N\c2cccc3cnccc23)c2ccccc21
InChIInChI=1S/C21H19N3O/c1-2-3-13-24-19-10-5-4-8-17(19)20(21(24)25)23-18-9-6-7-15-14-22-12-11-16(15)18/h4-12,14H,2-3,13H2,1H3/b23-20-
InChIKeyLXYJKUAYBDRLPC-ATJXCDBQSA-N
XLogP4.50
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-isoquinolin-5-yliminoindol-2-one?
The IUPAC name of 1-butyl-3-isoquinolin-5-yliminoindol-2-one (CID 2554227) is 1-butyl-3-isoquinolin-5-yliminoindol-2-one.
What is the SMILES notation for 1-butyl-3-isoquinolin-5-yliminoindol-2-one?
The canonical SMILES for 1-butyl-3-isoquinolin-5-yliminoindol-2-one is CCCCN1C(=O)/C(=N\c2cccc3cnccc23)c2ccccc21.
What is the InChIKey of 1-butyl-3-isoquinolin-5-yliminoindol-2-one?
The InChIKey is LXYJKUAYBDRLPC-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H19N3O/c1-2-3-13-24-19-10-5-4-8-17(19)20(21(24)25)23-18-9-6-7-15-14-22-12-11-16(15)18/h4-12,14H,2-3,13H2,1H3/b23-20-.
What are the key properties of 1-butyl-3-isoquinolin-5-yliminoindol-2-one?
1-butyl-3-isoquinolin-5-yliminoindol-2-one has a molecular weight of 329.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-isoquinolin-5-yliminoindol-2-one is sourced from PubChem (CID 2554227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).