[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate

C20H14F2N2O3 — CID 55326130

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
SMILESN#CCCn1cc(C(=O)COC(=O)c2cc(F)cc(F)c2)c2ccccc21
InChIInChI=1S/C20H14F2N2O3/c21-14-8-13(9-15(22)10-14)20(26)27-12-19(25)17-11-24(7-3-6-23)18-5-2-1-4-16(17)18/h1-2,4-5,8-11H,3,7,12H2
InChIKeyPRJUCQWASVTOHP-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.87
Rot. Bonds6

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 55326130) has the molecular formula C20H14F2N2O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID55326130
Molecular FormulaC20H14F2N2O3
Molecular Weight368.34 g/mol
Exact Mass368.10
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
SMILESN#CCCn1cc(C(=O)COC(=O)c2cc(F)cc(F)c2)c2ccccc21
InChIInChI=1S/C20H14F2N2O3/c21-14-8-13(9-15(22)10-14)20(26)27-12-19(25)17-11-24(7-3-6-23)18-5-2-1-4-16(17)18/h1-2,4-5,8-11H,3,7,12H2
InChIKeyPRJUCQWASVTOHP-UHFFFAOYSA-N
XLogP3.87
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[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] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654135
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
CID 7866080
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[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] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426101
[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] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 55462133
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate (CID 55326130) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate is N#CCCn1cc(C(=O)COC(=O)c2cc(F)cc(F)c2)c2ccccc21.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is PRJUCQWASVTOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O3/c21-14-8-13(9-15(22)10-14)20(26)27-12-19(25)17-11-24(7-3-6-23)18-5-2-1-4-16(17)18/h1-2,4-5,8-11H,3,7,12H2.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate has a molecular weight of 368.34 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 55326130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).