(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile

C21H19N5O — CID 162529123

IUPAC(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
SMILESC/C=C(/C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C21H19N5O/c1-3-13(9-22)11-26-12-17-16(6-7-18(23)20(17)21(26)27)14-4-5-15-10-24-25(2)19(15)8-14/h3-8,10H,11-12,23H2,1-2H3/b13-3-
InChIKeyUIFDHHDDQHVGLQ-DXNYSGJVSA-N
MW357.42 g/mol
LogP3.25
Rot. Bonds3

About (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile

(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile (PubChem CID 162529123) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
PubChem CID162529123
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
SMILESC/C=C(/C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C21H19N5O/c1-3-13(9-22)11-26-12-17-16(6-7-18(23)20(17)21(26)27)14-4-5-15-10-24-25(2)19(15)8-14/h3-8,10H,11-12,23H2,1-2H3/b13-3-
InChIKeyUIFDHHDDQHVGLQ-DXNYSGJVSA-N
XLogP3.25
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile?
The IUPAC name of (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile (CID 162529123) is (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile?
The canonical SMILES for (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile is C/C=C(/C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(N)c2C1=O.
What is the InChIKey of (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile?
The InChIKey is UIFDHHDDQHVGLQ-DXNYSGJVSA-N. The full InChI is InChI=1S/C21H19N5O/c1-3-13(9-22)11-26-12-17-16(6-7-18(23)20(17)21(26)27)14-4-5-15-10-24-25(2)19(15)8-14/h3-8,10H,11-12,23H2,1-2H3/b13-3-.
What are the key properties of (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile?
(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile has a molecular weight of 357.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile is sourced from PubChem (CID 162529123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).