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

C20H16N6O2 — CID 167359934

IUPAC2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILES[C-]#[N+]c1[nH]nc2ccc(-c3ccc(N)c4c3CN(CC(=C)C(N)=O)C4=O)cc12
InChIInChI=1S/C20H16N6O2/c1-10(18(22)27)8-26-9-14-12(4-5-15(21)17(14)20(26)28)11-3-6-16-13(7-11)19(23-2)25-24-16/h3-7H,1,8-9,21H2,(H2,22,27)(H,24,25)
InChIKeyRFGATRIARLPAJY-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.36
Rot. Bonds4

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

2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 167359934) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
PubChem CID167359934
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILES[C-]#[N+]c1[nH]nc2ccc(-c3ccc(N)c4c3CN(CC(=C)C(N)=O)C4=O)cc12
InChIInChI=1S/C20H16N6O2/c1-10(18(22)27)8-26-9-14-12(4-5-15(21)17(14)20(26)28)11-3-6-16-13(7-11)19(23-2)25-24-16/h3-7H,1,8-9,21H2,(H2,22,27)(H,24,25)
InChIKeyRFGATRIARLPAJY-UHFFFAOYSA-N
XLogP2.36
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (CID 167359934) is 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is [C-]#[N+]c1[nH]nc2ccc(-c3ccc(N)c4c3CN(CC(=C)C(N)=O)C4=O)cc12.
What is the InChIKey of 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is RFGATRIARLPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-10(18(22)27)8-26-9-14-12(4-5-15(21)17(14)20(26)28)11-3-6-16-13(7-11)19(23-2)25-24-16/h3-7H,1,8-9,21H2,(H2,22,27)(H,24,25).
What are the key properties of 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 372.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 167359934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).