[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

C26H28N2O5 — CID 16543620

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCC(C)C
InChIInChI=1S/C26H28N2O5/c1-4-31-25-14-19(10-11-24(25)32-16-18(2)3)26(30)33-17-23(29)21-15-28(13-7-12-27)22-9-6-5-8-20(21)22/h5-6,8-11,14-15,18H,4,7,13,16-17H2,1-3H3
InChIKeyKGJRRYPDIZQKBQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.03
Rot. Bonds11

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 16543620) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID16543620
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCC(C)C
InChIInChI=1S/C26H28N2O5/c1-4-31-25-14-19(10-11-24(25)32-16-18(2)3)26(30)33-17-23(29)21-15-28(13-7-12-27)22-9-6-5-8-20(21)22/h5-6,8-11,14-15,18H,4,7,13,16-17H2,1-3H3
InChIKeyKGJRRYPDIZQKBQ-UHFFFAOYSA-N
XLogP5.03
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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] 3,5-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-chloro-4,5-dimethoxybenzoate
CID 55310483
[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] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[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] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55311106
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7489220
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (CID 16543620) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCC(C)C.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is KGJRRYPDIZQKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-4-31-25-14-19(10-11-24(25)32-16-18(2)3)26(30)33-17-23(29)21-15-28(13-7-12-27)22-9-6-5-8-20(21)22/h5-6,8-11,14-15,18H,4,7,13,16-17H2,1-3H3.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 448.52 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 16543620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).