(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one

C24H19N3O — CID 118696406

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one (PubChem CID 118696406) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one
• PubChem CID: 118696406
• Molecular Formula: C24H19N3O
• Molecular Weight: 365.44 g/mol
• Exact Mass: 365.15
• IUPAC Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one
• SMILES: Cc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncc3ccccc23)[nH]1
• InChI: InChI=1S/C24H19N3O/c1-14-10-15(2)26-22(14)11-20-18-8-5-9-19(23(18)27-24(20)28)21-13-25-12-16-6-3-4-7-17(16)21/h3-13,26H,1-2H3,(H,27,28)/b20-11-
• InChIKey: WXLKKRABYICDIH-JAIQZWGSSA-N
• XLogP: 5.34
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one?

The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one (CID 118696406) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncc3ccccc23)[nH]1.

What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one?

The InChIKey is WXLKKRABYICDIH-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19N3O/c1-14-10-15(2)26-22(14)11-20-18-8-5-9-19(23(18)27-24(20)28)21-13-25-12-16-6-3-4-7-17(16)21/h3-13,26H,1-2H3,(H,27,28)/b20-11-.

What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one?

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one has a molecular weight of 365.44 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one is sourced from PubChem (CID 118696406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).