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

C23H21N3O5 — CID 7960363

IUPAC[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESN#CCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21N3O5/c24-8-3-9-26(17-6-7-20-21(13-17)30-11-10-29-20)22(27)15-31-23(28)12-16-14-25-19-5-2-1-4-18(16)19/h1-2,4-7,13-14,25H,3,9-12,15H2
InChIKeyXDRNJNPSRWYBSA-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.97
Rot. Bonds7

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

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (PubChem CID 7960363) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
PubChem CID7960363
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESN#CCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21N3O5/c24-8-3-9-26(17-6-7-20-21(13-17)30-11-10-29-20)22(27)15-31-23(28)12-16-14-25-19-5-2-1-4-18(16)19/h1-2,4-7,13-14,25H,3,9-12,15H2
InChIKeyXDRNJNPSRWYBSA-UHFFFAOYSA-N
XLogP2.97
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-N-methylacetamide
CID 110752269
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665017
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2676150
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2676030
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 2676029
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991870
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (CID 7960363) is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate is N#CCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is XDRNJNPSRWYBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c24-8-3-9-26(17-6-7-20-21(13-17)30-11-10-29-20)22(27)15-31-23(28)12-16-14-25-19-5-2-1-4-18(16)19/h1-2,4-7,13-14,25H,3,9-12,15H2.
What are the key properties of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 419.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 7960363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).