2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C23H21N5O — CID 162528686

IUPAC2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4n[nH]c(C5CCC5)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C23H21N5O/c1-13(10-24)11-28-12-18-16(6-7-19(25)21(18)23(28)29)15-5-8-20-17(9-15)22(27-26-20)14-3-2-4-14/h5-9,14H,1-4,11-12,25H2,(H,26,27)
InChIKeyMKEDVGNBTROHOR-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.12
Rot. Bonds4

About 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528686) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528686
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4n[nH]c(C5CCC5)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C23H21N5O/c1-13(10-24)11-28-12-18-16(6-7-19(25)21(18)23(28)29)15-5-8-20-17(9-15)22(27-26-20)14-3-2-4-14/h5-9,14H,1-4,11-12,25H2,(H,26,27)
InChIKeyMKEDVGNBTROHOR-UHFFFAOYSA-N
XLogP4.12
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528686) is 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3ccc4n[nH]c(C5CCC5)c4c3)ccc(N)c2C1=O.
What is the InChIKey of 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is MKEDVGNBTROHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-13(10-24)11-28-12-18-16(6-7-19(25)21(18)23(28)29)15-5-8-20-17(9-15)22(27-26-20)14-3-2-4-14/h5-9,14H,1-4,11-12,25H2,(H,26,27).
What are the key properties of 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 383.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).