2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one

C26H21N3O2 — CID 162528917

IUPAC2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(cccc2-c2ccc3n[nH]c(C)c3c2)C1=O)C(=O)c1ccccc1
InChIInChI=1S/C26H21N3O2/c1-16(25(30)18-7-4-3-5-8-18)14-29-15-23-20(9-6-10-21(23)26(29)31)19-11-12-24-22(13-19)17(2)27-28-24/h3-13H,1,14-15H2,2H3,(H,27,28)
InChIKeyMUYGASWOXYVNTN-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.93
Rot. Bonds5

About 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one

2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one (PubChem CID 162528917) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
PubChem CID162528917
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(cccc2-c2ccc3n[nH]c(C)c3c2)C1=O)C(=O)c1ccccc1
InChIInChI=1S/C26H21N3O2/c1-16(25(30)18-7-4-3-5-8-18)14-29-15-23-20(9-6-10-21(23)26(29)31)19-11-12-24-22(13-19)17(2)27-28-24/h3-13H,1,14-15H2,2H3,(H,27,28)
InChIKeyMUYGASWOXYVNTN-UHFFFAOYSA-N
XLogP4.93
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one (CID 162528917) is 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one is C=C(CN1Cc2c(cccc2-c2ccc3n[nH]c(C)c3c2)C1=O)C(=O)c1ccccc1.
What is the InChIKey of 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
The InChIKey is MUYGASWOXYVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-16(25(30)18-7-4-3-5-8-18)14-29-15-23-20(9-6-10-21(23)26(29)31)19-11-12-24-22(13-19)17(2)27-28-24/h3-13H,1,14-15H2,2H3,(H,27,28).
What are the key properties of 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one has a molecular weight of 407.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162528917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).