[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate

C20H15BrN2O3 — CID 7775299

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
SMILESN#CCCn1cc(C(=O)COC(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C20H15BrN2O3/c21-17-8-3-1-7-15(17)20(25)26-13-19(24)16-12-23(11-5-10-22)18-9-4-2-6-14(16)18/h1-4,6-9,12H,5,11,13H2
InChIKeyPLUFGBPFNXJILO-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.36
Rot. Bonds6

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate (PubChem CID 7775299) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
PubChem CID7775299
Molecular FormulaC20H15BrN2O3
Molecular Weight411.26 g/mol
Exact Mass410.03
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
SMILESN#CCCn1cc(C(=O)COC(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C20H15BrN2O3/c21-17-8-3-1-7-15(17)20(25)26-13-19(24)16-12-23(11-5-10-22)18-9-4-2-6-14(16)18/h1-4,6-9,12H,5,11,13H2
InChIKeyPLUFGBPFNXJILO-UHFFFAOYSA-N
XLogP4.36
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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] 3,5-difluorobenzoate
CID 55326130
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654135
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326702
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
CID 7866080
[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-phenylsulfanylpropanoate
CID 55311106
[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] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426101

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate (CID 7775299) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate is N#CCCn1cc(C(=O)COC(=O)c2ccccc2Br)c2ccccc21.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is PLUFGBPFNXJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3/c21-17-8-3-1-7-15(17)20(25)26-13-19(24)16-12-23(11-5-10-22)18-9-4-2-6-14(16)18/h1-4,6-9,12H,5,11,13H2.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 411.26 g/mol, XLogP of 4.36, 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] 2-bromobenzoate is sourced from PubChem (CID 7775299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).