[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate

C23H21N3O6 — CID 55426101

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCC(N)=O
InChIInChI=1S/C23H21N3O6/c1-30-21-11-15(7-8-20(21)31-14-22(25)28)23(29)32-13-19(27)17-12-26(10-4-9-24)18-6-3-2-5-16(17)18/h2-3,5-8,11-12H,4,10,13-14H2,1H3,(H2,25,28)
InChIKeyWSGJWIKTWBAUIZ-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.47
Rot. Bonds10

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate (PubChem CID 55426101) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
PubChem CID55426101
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCC(N)=O
InChIInChI=1S/C23H21N3O6/c1-30-21-11-15(7-8-20(21)31-14-22(25)28)23(29)32-13-19(27)17-12-26(10-4-9-24)18-6-3-2-5-16(17)18/h2-3,5-8,11-12H,4,10,13-14H2,1H3,(H2,25,28)
InChIKeyWSGJWIKTWBAUIZ-UHFFFAOYSA-N
XLogP2.47
TPSA133.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 55327053
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55310483
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 16543620
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654135
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367436
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999402
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994970

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate (CID 55426101) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCC(N)=O.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The InChIKey is WSGJWIKTWBAUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-30-21-11-15(7-8-20(21)31-14-22(25)28)23(29)32-13-19(27)17-12-26(10-4-9-24)18-6-3-2-5-16(17)18/h2-3,5-8,11-12H,4,10,13-14H2,1H3,(H2,25,28).
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate has a molecular weight of 435.44 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55426101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).