benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate

C23H21NO5 — CID 7178481

IUPACbenzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate
SMILESO=C(COc1coc(CN2CCc3ccccc32)cc1=O)OCc1ccccc1
InChIInChI=1S/C23H21NO5/c25-21-12-19(13-24-11-10-18-8-4-5-9-20(18)24)27-15-22(21)28-16-23(26)29-14-17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14,16H2
InChIKeyYSDROKDSMFWVMF-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.32
Rot. Bonds7

About benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate

benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate (PubChem CID 7178481) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate
PubChem CID7178481
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namebenzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate
SMILESO=C(COc1coc(CN2CCc3ccccc32)cc1=O)OCc1ccccc1
InChIInChI=1S/C23H21NO5/c25-21-12-19(13-24-11-10-18-8-4-5-9-20(18)24)27-15-22(21)28-16-23(26)29-14-17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14,16H2
InChIKeyYSDROKDSMFWVMF-UHFFFAOYSA-N
XLogP3.32
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate?
The IUPAC name of benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate (CID 7178481) is benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate?
The canonical SMILES for benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate is O=C(COc1coc(CN2CCc3ccccc32)cc1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate?
The InChIKey is YSDROKDSMFWVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c25-21-12-19(13-24-11-10-18-8-4-5-9-20(18)24)27-15-22(21)28-16-23(26)29-14-17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14,16H2.
What are the key properties of benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate?
benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate has a molecular weight of 391.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetate is sourced from PubChem (CID 7178481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).