ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate

C25H24N2O6 — CID 16802994

IUPACethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O
InChIInChI=1S/C25H24N2O6/c1-2-31-25(30)19-8-4-5-9-20(19)26-24(29)16-33-23-15-32-18(13-22(23)28)14-27-12-11-17-7-3-6-10-21(17)27/h3-10,13,15H,2,11-12,14,16H2,1H3,(H,26,29)
InChIKeyOROTXMBYYXJCOG-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.40
Rot. Bonds8

About ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate (PubChem CID 16802994) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
PubChem CID16802994
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Nameethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O
InChIInChI=1S/C25H24N2O6/c1-2-31-25(30)19-8-4-5-9-20(19)26-24(29)16-33-23-15-32-18(13-22(23)28)14-27-12-11-17-7-3-6-10-21(17)27/h3-10,13,15H,2,11-12,14,16H2,1H3,(H,26,29)
InChIKeyOROTXMBYYXJCOG-UHFFFAOYSA-N
XLogP3.40
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate (CID 16802994) is ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O.
What is the InChIKey of ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The InChIKey is OROTXMBYYXJCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-2-31-25(30)19-8-4-5-9-20(19)26-24(29)16-33-23-15-32-18(13-22(23)28)14-27-12-11-17-7-3-6-10-21(17)27/h3-10,13,15H,2,11-12,14,16H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate has a molecular weight of 448.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 16802994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).