methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate

C21H21NO5 — CID 58895959

IUPACmethyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
SMILESCOC(=O)COc1cccc2c1c(C(=O)OC)c(C)n2Cc1ccccc1
InChIInChI=1S/C21H21NO5/c1-14-19(21(24)26-3)20-16(22(14)12-15-8-5-4-6-9-15)10-7-11-17(20)27-13-18(23)25-2/h4-11H,12-13H2,1-3H3
InChIKeySDPLHGOEVZYCBF-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.34
Rot. Bonds6

About methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate

methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate (PubChem CID 58895959) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
PubChem CID58895959
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
SMILESCOC(=O)COc1cccc2c1c(C(=O)OC)c(C)n2Cc1ccccc1
InChIInChI=1S/C21H21NO5/c1-14-19(21(24)26-3)20-16(22(14)12-15-8-5-4-6-9-15)10-7-11-17(20)27-13-18(23)25-2/h4-11H,12-13H2,1-3H3
InChIKeySDPLHGOEVZYCBF-UHFFFAOYSA-N
XLogP3.34
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate
CID 10764248
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
ethyl 2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetate
CID 10135735
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
methyl 2-(1-benzyl-2-cyclopropylindol-4-yl)oxyacetate
CID 10568807
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(1,1,2,2,2-pentadeuterioethyl)indol-4-yl]oxyacetate
CID 56925137
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate (CID 58895959) is methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate is COC(=O)COc1cccc2c1c(C(=O)OC)c(C)n2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate?
The InChIKey is SDPLHGOEVZYCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14-19(21(24)26-3)20-16(22(14)12-15-8-5-4-6-9-15)10-7-11-17(20)27-13-18(23)25-2/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate?
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate is sourced from PubChem (CID 58895959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).