ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate

C22H23NO5 — CID 139943062

IUPACethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate
SMILESCCOC(=O)COc1ccc2c(ccn2Cc2ccccc2C(=O)OCC)c1
InChIInChI=1S/C22H23NO5/c1-3-26-21(24)15-28-18-9-10-20-16(13-18)11-12-23(20)14-17-7-5-6-8-19(17)22(25)27-4-2/h5-13H,3-4,14-15H2,1-2H3
InChIKeyDYPWWHMUOLPKIC-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.81
Rot. Bonds8

About ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate

ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate (PubChem CID 139943062) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate
PubChem CID139943062
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate
SMILESCCOC(=O)COc1ccc2c(ccn2Cc2ccccc2C(=O)OCC)c1
InChIInChI=1S/C22H23NO5/c1-3-26-21(24)15-28-18-9-10-20-16(13-18)11-12-23(20)14-17-7-5-6-8-19(17)22(25)27-4-2/h5-13H,3-4,14-15H2,1-2H3
InChIKeyDYPWWHMUOLPKIC-UHFFFAOYSA-N
XLogP3.81
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate (CID 139943062) is ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate is CCOC(=O)COc1ccc2c(ccn2Cc2ccccc2C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate?
The InChIKey is DYPWWHMUOLPKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-26-21(24)15-28-18-9-10-20-16(13-18)11-12-23(20)14-17-7-5-6-8-19(17)22(25)27-4-2/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate?
ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-ethoxy-2-oxoethoxy)indol-1-yl]methyl]benzoate is sourced from PubChem (CID 139943062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).