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

C20H17N5O — CID 162529277

IUPAC2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C20H17N5O/c1-12(8-21)10-25-11-16-15(5-6-17(22)19(16)20(25)26)13-3-4-14-9-23-24(2)18(14)7-13/h3-7,9H,1,10-11,22H2,2H3
InChIKeyKUMXFEUMDINXGH-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.86
Rot. Bonds3

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

2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162529277) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162529277
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C20H17N5O/c1-12(8-21)10-25-11-16-15(5-6-17(22)19(16)20(25)26)13-3-4-14-9-23-24(2)18(14)7-13/h3-7,9H,1,10-11,22H2,2H3
InChIKeyKUMXFEUMDINXGH-UHFFFAOYSA-N
XLogP2.86
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.86
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 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162529277) is 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(N)c2C1=O.
What is the InChIKey of 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is KUMXFEUMDINXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-12(8-21)10-25-11-16-15(5-6-17(22)19(16)20(25)26)13-3-4-14-9-23-24(2)18(14)7-13/h3-7,9H,1,10-11,22H2,2H3.
What are the key properties of 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 343.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162529277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).