methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate

C22H20ClFN4O5 — CID 130325008

IUPACmethyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C=O)c2ccccc21
InChIInChI=1S/C22H20ClFN4O5/c1-33-21(32)12-27(10-19(30)25-9-14-5-4-7-16(23)22(14)24)20(31)11-28-18-8-3-2-6-15(18)17(13-29)26-28/h2-8,13H,9-12H2,1H3,(H,25,30)
InChIKeyGKUDTUWSTDGWRG-UHFFFAOYSA-N
MW474.88 g/mol
LogP1.96
Rot. Bonds9

About methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate

methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate (PubChem CID 130325008) has the molecular formula C22H20ClFN4O5 and a molecular weight of 474.88 g/mol. Its IUPAC name is methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate
PubChem CID130325008
Molecular FormulaC22H20ClFN4O5
Molecular Weight474.88 g/mol
Exact Mass474.11
IUPAC Namemethyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C=O)c2ccccc21
InChIInChI=1S/C22H20ClFN4O5/c1-33-21(32)12-27(10-19(30)25-9-14-5-4-7-16(23)22(14)24)20(31)11-28-18-8-3-2-6-15(18)17(13-29)26-28/h2-8,13H,9-12H2,1H3,(H,25,30)
InChIKeyGKUDTUWSTDGWRG-UHFFFAOYSA-N
XLogP1.96
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate with MolForge

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Related Compounds

N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide
CID 166957735
2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide
CID 139523363
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300226
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2,2-dimethylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299832
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide
CID 130322799
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300155
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3R)-piperidin-3-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299961
N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide
CID 166957703
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-piperidin-4-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300094
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
1-[2-[cyclobutyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 167491226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate (CID 130325008) is methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate is COC(=O)CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C=O)c2ccccc21.
What is the InChIKey of methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate?
The InChIKey is GKUDTUWSTDGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O5/c1-33-21(32)12-27(10-19(30)25-9-14-5-4-7-16(23)22(14)24)20(31)11-28-18-8-3-2-6-15(18)17(13-29)26-28/h2-8,13H,9-12H2,1H3,(H,25,30).
What are the key properties of methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate?
methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate has a molecular weight of 474.88 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 130325008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).