methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate

C22H20ClNO5 — CID 10764248

IUPACmethyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1c(C(=O)C(=O)Cl)c(C)n2Cc1ccccc1C
InChIInChI=1S/C22H20ClNO5/c1-13-7-4-5-8-15(13)11-24-14(2)19(21(26)22(23)27)20-16(24)9-6-10-17(20)29-12-18(25)28-3/h4-10H,11-12H2,1-3H3
InChIKeyMYZPUNUTEPYFFE-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.81
Rot. Bonds7

About methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate

methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate (PubChem CID 10764248) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate
PubChem CID10764248
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Namemethyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1c(C(=O)C(=O)Cl)c(C)n2Cc1ccccc1C
InChIInChI=1S/C22H20ClNO5/c1-13-7-4-5-8-15(13)11-24-14(2)19(21(26)22(23)27)20-16(24)9-6-10-17(20)29-12-18(25)28-3/h4-10H,11-12H2,1-3H3
InChIKeyMYZPUNUTEPYFFE-UHFFFAOYSA-N
XLogP3.81
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
methyl 2-[5-carbamoyl-9-[(2,3-difluorophenyl)methyl]carbazol-4-yl]oxyacetate
CID 86756275
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
1-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]ethanone
CID 143391090
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
methyl 2-[5-carbamoyl-9-(pyridin-2-ylmethyl)carbazol-4-yl]oxyacetate
CID 86756280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate?
The IUPAC name of methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate (CID 10764248) is methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate is COC(=O)COc1cccc2c1c(C(=O)C(=O)Cl)c(C)n2Cc1ccccc1C.
What is the InChIKey of methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate?
The InChIKey is MYZPUNUTEPYFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-13-7-4-5-8-15(13)11-24-14(2)19(21(26)22(23)27)20-16(24)9-6-10-17(20)29-12-18(25)28-3/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate?
methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate has a molecular weight of 413.86 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate is sourced from PubChem (CID 10764248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).