(2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane

C26H28N4O3 — CID 143915156

IUPAC(2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane
SMILESCC.COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3\Oc4ccc(N)cc4C3=O)c2c1
InChIInChI=1S/C24H22N4O3.C2H6/c1-12-22(13(2)28(3)27-12)23-17(16-10-15(30-4)6-7-19(16)26-23)11-21-24(29)18-9-14(25)5-8-20(18)31-21;1-2/h5-11,26H,25H2,1-4H3;1-2H3/b21-11-;
InChIKeyBNJODWPOAUHJDD-KELDOBJCSA-N
MW444.54 g/mol
LogP5.42
Rot. Bonds3

About (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane

(2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane (PubChem CID 143915156) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane.

Molecular Properties

Compound Name(2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane
PubChem CID143915156
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane
SMILESCC.COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3\Oc4ccc(N)cc4C3=O)c2c1
InChIInChI=1S/C24H22N4O3.C2H6/c1-12-22(13(2)28(3)27-12)23-17(16-10-15(30-4)6-7-19(16)26-23)11-21-24(29)18-9-14(25)5-8-20(18)31-21;1-2/h5-11,26H,25H2,1-4H3;1-2H3/b21-11-;
InChIKeyBNJODWPOAUHJDD-KELDOBJCSA-N
XLogP5.42
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane?
The IUPAC name of (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane (CID 143915156) is (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane.
What is the SMILES notation for (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane?
The canonical SMILES for (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane is CC.COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3\Oc4ccc(N)cc4C3=O)c2c1.
What is the InChIKey of (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane?
The InChIKey is BNJODWPOAUHJDD-KELDOBJCSA-N. The full InChI is InChI=1S/C24H22N4O3.C2H6/c1-12-22(13(2)28(3)27-12)23-17(16-10-15(30-4)6-7-19(16)26-23)11-21-24(29)18-9-14(25)5-8-20(18)31-21;1-2/h5-11,26H,25H2,1-4H3;1-2H3/b21-11-;.
What are the key properties of (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane?
(2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane has a molecular weight of 444.54 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-amino-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-1-benzofuran-3-one;ethane is sourced from PubChem (CID 143915156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).