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

C24H19N3O — CID 118696406

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncc3ccccc23)[nH]1
InChIInChI=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-
InChIKeyWXLKKRABYICDIH-JAIQZWGSSA-N
MW365.44 g/mol
LogP5.34
Rot. Bonds2

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 CID118696406
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-isoquinolin-4-yl-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3c2cccc3-c2cncc3ccccc23)[nH]1
InChIInChI=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-
InChIKeyWXLKKRABYICDIH-JAIQZWGSSA-N
XLogP5.34
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (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).