7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one

C27H24N4O3 — CID 162528826

IUPAC7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(-c3ccc4n[nH]c(C)c4c3)ccc(N)c2C1=O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H24N4O3/c1-15(26(32)17-4-7-19(34-3)8-5-17)13-31-14-22-20(9-10-23(28)25(22)27(31)33)18-6-11-24-21(12-18)16(2)29-30-24/h4-12H,1,13-14,28H2,2-3H3,(H,29,30)
InChIKeyCUDZMFGZSSQBLC-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.52
Rot. Bonds6

About 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one

7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one (PubChem CID 162528826) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
PubChem CID162528826
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(-c3ccc4n[nH]c(C)c4c3)ccc(N)c2C1=O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H24N4O3/c1-15(26(32)17-4-7-19(34-3)8-5-17)13-31-14-22-20(9-10-23(28)25(22)27(31)33)18-6-11-24-21(12-18)16(2)29-30-24/h4-12H,1,13-14,28H2,2-3H3,(H,29,30)
InChIKeyCUDZMFGZSSQBLC-UHFFFAOYSA-N
XLogP4.52
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.52
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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Related Compounds

2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
CID 162528917
2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 167359934
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528686
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
CID 162528679
2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528877
3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide
CID 162528859
2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528936
2-[[4-amino-3-oxo-7-(3-pyridin-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528691
2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529220
2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 162529445
7-amino-4-bromo-2-[2-(3,4,5-trimethoxybenzoyl)prop-2-enyl]-3H-isoindol-1-one;ethane
CID 162528764
2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528444

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one (CID 162528826) is 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one is C=C(CN1Cc2c(-c3ccc4n[nH]c(C)c4c3)ccc(N)c2C1=O)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
The InChIKey is CUDZMFGZSSQBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-15(26(32)17-4-7-19(34-3)8-5-17)13-31-14-22-20(9-10-23(28)25(22)27(31)33)18-6-11-24-21(12-18)16(2)29-30-24/h4-12H,1,13-14,28H2,2-3H3,(H,29,30).
What are the key properties of 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one?
7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one has a molecular weight of 452.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162528826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).