N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide

C22H19N5O2 — CID 162528297

IUPACN-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
SMILESC=C(C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(NC(C)=O)c2C1=O
InChIInChI=1S/C22H19N5O2/c1-13(9-23)11-27-12-18-17(6-7-19(25-14(2)28)21(18)22(27)29)15-4-5-16-10-24-26(3)20(16)8-15/h4-8,10H,1,11-12H2,2-3H3,(H,25,28)
InChIKeyMZGZANYKNHOGCJ-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.23
Rot. Bonds4

About N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide

N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide (PubChem CID 162528297) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
PubChem CID162528297
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC NameN-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
SMILESC=C(C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(NC(C)=O)c2C1=O
InChIInChI=1S/C22H19N5O2/c1-13(9-23)11-27-12-18-17(6-7-19(25-14(2)28)21(18)22(27)29)15-4-5-16-10-24-26(3)20(16)8-15/h4-8,10H,1,11-12H2,2-3H3,(H,25,28)
InChIKeyMZGZANYKNHOGCJ-UHFFFAOYSA-N
XLogP3.23
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide?
The IUPAC name of N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide (CID 162528297) is N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide?
The canonical SMILES for N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide is C=C(C#N)CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(NC(C)=O)c2C1=O.
What is the InChIKey of N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide?
The InChIKey is MZGZANYKNHOGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-13(9-23)11-27-12-18-17(6-7-19(25-14(2)28)21(18)22(27)29)15-4-5-16-10-24-26(3)20(16)8-15/h4-8,10H,1,11-12H2,2-3H3,(H,25,28).
What are the key properties of N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide?
N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide has a molecular weight of 385.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide is sourced from PubChem (CID 162528297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).