[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate

C25H26N2O3 — CID 7224466

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c(C)c1C
InChIInChI=1S/C25H26N2O3/c1-15-16(2)18(4)24(19(5)17(15)3)25(29)30-14-23(28)21-13-27(12-8-11-26)22-10-7-6-9-20(21)22/h6-7,9-10,13H,8,12,14H2,1-5H3
InChIKeyOKEIDPUGMUDCBG-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.14
Rot. Bonds6

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate (PubChem CID 7224466) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
PubChem CID7224466
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c(C)c1C
InChIInChI=1S/C25H26N2O3/c1-15-16(2)18(4)24(19(5)17(15)3)25(29)30-14-23(28)21-13-27(12-8-11-26)22-10-7-6-9-20(21)22/h6-7,9-10,13H,8,12,14H2,1-5H3
InChIKeyOKEIDPUGMUDCBG-UHFFFAOYSA-N
XLogP5.14
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate with MolForge

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Related Compounds

[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] 2,5-dimethylbenzoate
CID 8534925
[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] 2-bromobenzoate
CID 7775299
[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-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] 3-nitrobenzoate
CID 7866080
[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] 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate (CID 7224466) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate is Cc1c(C)c(C)c(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c(C)c1C.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is OKEIDPUGMUDCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-15-16(2)18(4)24(19(5)17(15)3)25(29)30-14-23(28)21-13-27(12-8-11-26)22-10-7-6-9-20(21)22/h6-7,9-10,13H,8,12,14H2,1-5H3.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 402.49 g/mol, XLogP of 5.14, 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] 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 7224466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).