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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Related Compounds

(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
CID 162528297
6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide
CID 162528596
(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
CID 162529051
2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528444
7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one
CID 162528778
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
CID 162529491
2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528877
(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 162528711
2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528936
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528788
2-[[4-amino-3-oxo-7-(3-pyridin-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528691

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).