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

C22H20N2O3 — CID 8534925

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c1
InChIInChI=1S/C22H20N2O3/c1-15-8-9-16(2)18(12-15)22(26)27-14-21(25)19-13-24(11-5-10-23)20-7-4-3-6-17(19)20/h3-4,6-9,12-13H,5,11,14H2,1-2H3
InChIKeyPYMLQFVOZLMRQW-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.21
Rot. Bonds6

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

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 8534925) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID8534925
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c1
InChIInChI=1S/C22H20N2O3/c1-15-8-9-16(2)18(12-15)22(26)27-14-21(25)19-13-24(11-5-10-23)20-7-4-3-6-17(19)20/h3-4,6-9,12-13H,5,11,14H2,1-2H3
InChIKeyPYMLQFVOZLMRQW-UHFFFAOYSA-N
XLogP4.21
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.21
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-bromobenzoate
CID 7775299
[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] 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] 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] 4-acetamidobenzoate
CID 7654135
[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-nitrobenzoate
CID 7866080
[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] 2-phenylsulfanylpropanoate
CID 55311106

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate (CID 8534925) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c1.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is PYMLQFVOZLMRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15-8-9-16(2)18(12-15)22(26)27-14-21(25)19-13-24(11-5-10-23)20-7-4-3-6-17(19)20/h3-4,6-9,12-13H,5,11,14H2,1-2H3.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 360.41 g/mol, XLogP of 4.21, 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] 2,5-dimethylbenzoate is sourced from PubChem (CID 8534925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).