[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate

C21H19N3O6 — CID 7665017

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(COC(=O)Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19N3O6/c25-19(12-30-20(26)9-13-11-22-16-4-2-1-3-15(13)16)24-21(27)23-14-5-6-17-18(10-14)29-8-7-28-17/h1-6,10-11,22H,7-9,12H2,(H2,23,24,25,27)
InChIKeyJBBXAAVBBADDLZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.37
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate (PubChem CID 7665017) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
PubChem CID7665017
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(COC(=O)Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19N3O6/c25-19(12-30-20(26)9-13-11-22-16-4-2-1-3-15(13)16)24-21(27)23-14-5-6-17-18(10-14)29-8-7-28-17/h1-6,10-11,22H,7-9,12H2,(H2,23,24,25,27)
InChIKeyJBBXAAVBBADDLZ-UHFFFAOYSA-N
XLogP2.37
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3346712
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 4031786
(2-anilino-2-oxoethyl) 2-(1H-indol-3-yl)acetate
CID 2389061
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1H-indol-3-yl)acetate
CID 2383248
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(1H-indol-3-yl)acetate
CID 8896357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
CID 3882044
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 41382461
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403489
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960363
1-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)urea
CID 7616079
[2-(4-ethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665948
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(1H-indol-3-yl)propanamide
CID 27833488

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate (CID 7665017) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate is O=C(COC(=O)Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is JBBXAAVBBADDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-19(12-30-20(26)9-13-11-22-16-4-2-1-3-15(13)16)24-21(27)23-14-5-6-17-18(10-14)29-8-7-28-17/h1-6,10-11,22H,7-9,12H2,(H2,23,24,25,27).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 409.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 7665017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).