2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide

C26H22N4O3 — CID 162528757

IUPAC2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5ccccc5)c4c3)ccc(O)c2C1=O)C(=O)NC
InChIInChI=1S/C26H22N4O3/c1-15(25(32)27-2)13-30-14-20-18(9-11-22(31)23(20)26(30)33)17-8-10-21-19(12-17)24(29-28-21)16-6-4-3-5-7-16/h3-12,31H,1,13-14H2,2H3,(H,27,32)(H,28,29)
InChIKeyLPHPZJAMQJAWPS-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.86
Rot. Bonds5

About 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide

2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide (PubChem CID 162528757) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide
PubChem CID162528757
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5ccccc5)c4c3)ccc(O)c2C1=O)C(=O)NC
InChIInChI=1S/C26H22N4O3/c1-15(25(32)27-2)13-30-14-20-18(9-11-22(31)23(20)26(30)33)17-8-10-21-19(12-17)24(29-28-21)16-6-4-3-5-7-16/h3-12,31H,1,13-14H2,2H3,(H,27,32)(H,28,29)
InChIKeyLPHPZJAMQJAWPS-UHFFFAOYSA-N
XLogP3.86
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-3-oxo-7-(3-pyridin-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528691
N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide
CID 162529183
2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 162528600
(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529431
2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528408
7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one
CID 162529325
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
4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile
CID 162528662
7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
CID 162528826
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide (CID 162528757) is 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide is C=C(CN1Cc2c(-c3ccc4[nH]nc(-c5ccccc5)c4c3)ccc(O)c2C1=O)C(=O)NC.
What is the InChIKey of 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is LPHPZJAMQJAWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-15(25(32)27-2)13-30-14-20-18(9-11-22(31)23(20)26(30)33)17-8-10-21-19(12-17)24(29-28-21)16-6-4-3-5-7-16/h3-12,31H,1,13-14H2,2H3,(H,27,32)(H,28,29).
What are the key properties of 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide?
2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 162528757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).