2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

C26H23N5O2 — CID 166914331

IUPAC2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(-c3cc(-c4ccccc4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C26H23N5O2/c1-15(25(28)32)13-31-14-21-18(8-9-22(27)24(21)26(31)33)17-10-19(16-6-4-3-5-7-16)20-12-29-30(2)23(20)11-17/h3-12H,1,13-14,27H2,2H3,(H2,28,32)
InChIKeyZIIBGYGXVIRWMF-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.49
Rot. Bonds5

About 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 166914331) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
PubChem CID166914331
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(-c3cc(-c4ccccc4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C26H23N5O2/c1-15(25(28)32)13-31-14-21-18(8-9-22(27)24(21)26(31)33)17-10-19(16-6-4-3-5-7-16)20-12-29-30(2)23(20)11-17/h3-12H,1,13-14,27H2,2H3,(H2,28,32)
InChIKeyZIIBGYGXVIRWMF-UHFFFAOYSA-N
XLogP3.49
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (CID 166914331) is 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is C=C(CN1Cc2c(-c3cc(-c4ccccc4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O.
What is the InChIKey of 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is ZIIBGYGXVIRWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-15(25(28)32)13-31-14-21-18(8-9-22(27)24(21)26(31)33)17-10-19(16-6-4-3-5-7-16)20-12-29-30(2)23(20)11-17/h3-12H,1,13-14,27H2,2H3,(H2,28,32).
What are the key properties of 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 166914331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).