4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide

C28H24N4O3 — CID 126601599

IUPAC4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3nn(C(Cc4ccccc4)C(=O)NO)c(C#CC4CC4)c3c2)cc1
InChIInChI=1S/C28H24N4O3/c29-27(33)21-11-9-20(10-12-21)22-13-14-24-23(17-22)25(15-8-18-6-7-18)32(30-24)26(28(34)31-35)16-19-4-2-1-3-5-19/h1-5,9-14,17-18,26,35H,6-7,16H2,(H2,29,33)(H,31,34)
InChIKeyZTENLURKCUAVGO-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.85
Rot. Bonds6

About 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide

4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide (PubChem CID 126601599) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide
PubChem CID126601599
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3nn(C(Cc4ccccc4)C(=O)NO)c(C#CC4CC4)c3c2)cc1
InChIInChI=1S/C28H24N4O3/c29-27(33)21-11-9-20(10-12-21)22-13-14-24-23(17-22)25(15-8-18-6-7-18)32(30-24)26(28(34)31-35)16-19-4-2-1-3-5-19/h1-5,9-14,17-18,26,35H,6-7,16H2,(H2,29,33)(H,31,34)
InChIKeyZTENLURKCUAVGO-UHFFFAOYSA-N
XLogP3.85
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-cyclopropylethynyl)-5-pyridin-4-ylindazol-2-yl]-N-hydroxy-3-phenylpropanamide
CID 126601426
2-[3-(2-cyclopropylethynyl)-7-pyridin-4-ylindazol-2-yl]-N-hydroxy-3-phenylpropanamide
CID 126601505
2-[7-(2-cyclopropylethynyl)indazol-2-yl]-N-hydroxy-3-phenylpropanamide
CID 126601366
N-hydroxy-3-phenyl-2-(5-phenylindazol-1-yl)propanamide
CID 126601527
2-[5-(4-cyanophenyl)indazol-1-yl]-N-hydroxy-3-phenylpropanamide
CID 126601539
2-(5-fluoroindazol-2-yl)-N-hydroxy-3-phenylpropanamide
CID 155883738
N-benzyl-3-(4-carbamoylphenyl)benzamide
CID 117092674
4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]benzamide
CID 118759725
2-[7-[[cyclopropyl(methyl)amino]methyl]indazol-2-yl]-N-hydroxy-3-phenylpropanamide
CID 126601465
N-hydroxy-3-phenyl-2-(5-pyrimidin-5-ylpyrazolo[4,5-b]pyridin-1-yl)propanamide
CID 126601596
(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide
CID 161287727
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide?
The IUPAC name of 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide (CID 126601599) is 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide.
What is the SMILES notation for 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide?
The canonical SMILES for 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide is NC(=O)c1ccc(-c2ccc3nn(C(Cc4ccccc4)C(=O)NO)c(C#CC4CC4)c3c2)cc1.
What is the InChIKey of 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide?
The InChIKey is ZTENLURKCUAVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c29-27(33)21-11-9-20(10-12-21)22-13-14-24-23(17-22)25(15-8-18-6-7-18)32(30-24)26(28(34)31-35)16-19-4-2-1-3-5-19/h1-5,9-14,17-18,26,35H,6-7,16H2,(H2,29,33)(H,31,34).
What are the key properties of 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide?
4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide has a molecular weight of 464.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclopropylethynyl)-2-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]indazol-5-yl]benzamide is sourced from PubChem (CID 126601599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).