2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile

C22H20N4O — CID 162529078

IUPAC2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile
SMILESC=C(C#N)C(CC)N1Cc2c(cccc2-c2ccc3cnn(C)c3c2)C1=O
InChIInChI=1S/C22H20N4O/c1-4-20(14(2)11-23)26-13-19-17(6-5-7-18(19)22(26)27)15-8-9-16-12-24-25(3)21(16)10-15/h5-10,12,20H,2,4,13H2,1,3H3
InChIKeyZQRBGEXTXNBPIU-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.05
Rot. Bonds4

About 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile

2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile (PubChem CID 162529078) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile.

Molecular Properties

Compound Name2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile
PubChem CID162529078
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile
SMILESC=C(C#N)C(CC)N1Cc2c(cccc2-c2ccc3cnn(C)c3c2)C1=O
InChIInChI=1S/C22H20N4O/c1-4-20(14(2)11-23)26-13-19-17(6-5-7-18(19)22(26)27)15-8-9-16-12-24-25(3)21(16)10-15/h5-10,12,20H,2,4,13H2,1,3H3
InChIKeyZQRBGEXTXNBPIU-UHFFFAOYSA-N
XLogP4.05
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
CID 162528916
2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529277
2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528921
N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
CID 162528297
(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 162528711
2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 170060845
(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
7-methyl-4-(1-methylindazol-6-yl)-2,3-dihydroisoindol-1-one
CID 162528335
N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
CID 162529344
7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one
CID 162528778
7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
CID 162529500

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile?
The IUPAC name of 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile (CID 162529078) is 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile.
What is the SMILES notation for 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile?
The canonical SMILES for 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile is C=C(C#N)C(CC)N1Cc2c(cccc2-c2ccc3cnn(C)c3c2)C1=O.
What is the InChIKey of 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile?
The InChIKey is ZQRBGEXTXNBPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-4-20(14(2)11-23)26-13-19-17(6-5-7-18(19)22(26)27)15-8-9-16-12-24-25(3)21(16)10-15/h5-10,12,20H,2,4,13H2,1,3H3.
What are the key properties of 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile?
2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile has a molecular weight of 356.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile is sourced from PubChem (CID 162529078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).