ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate

C25H28N4O6 — CID 66615061

IUPACethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)cccc21
InChIInChI=1S/C25H28N4O6/c1-4-32-20-11-10-16(14-21(20)33-5-2)24-27-23(28-35-24)18-8-7-9-19-17(18)12-13-29(19)25(31)26-15-22(30)34-6-3/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,26,31)
InChIKeyPXZWNFVWHZOKNR-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.84
Rot. Bonds9

About ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate

ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate (PubChem CID 66615061) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate
PubChem CID66615061
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Nameethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)cccc21
InChIInChI=1S/C25H28N4O6/c1-4-32-20-11-10-16(14-21(20)33-5-2)24-27-23(28-35-24)18-8-7-9-19-17(18)12-13-29(19)25(31)26-15-22(30)34-6-3/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,26,31)
InChIKeyPXZWNFVWHZOKNR-UHFFFAOYSA-N
XLogP3.84
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate (CID 66615061) is ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCc2c(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)cccc21.
What is the InChIKey of ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate?
The InChIKey is PXZWNFVWHZOKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-4-32-20-11-10-16(14-21(20)33-5-2)24-27-23(28-35-24)18-8-7-9-19-17(18)12-13-29(19)25(31)26-15-22(30)34-6-3/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,26,31).
What are the key properties of ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate?
ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate has a molecular weight of 480.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate is sourced from PubChem (CID 66615061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).