ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate

C26H28N4O3 — CID 118078483

IUPACethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate
SMILESCCOC(=O)Cc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C26H28N4O3/c1-3-33-24(32)14-20-13-22-26(28-16-20)25(23(31)17-29-11-5-4-6-12-29)18(2)30(22)21-9-7-19(15-27)8-10-21/h7-10,13,16H,3-6,11-12,14,17H2,1-2H3
InChIKeyATOWYGZWLMLWQZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.98
Rot. Bonds7

About ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate

ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate (PubChem CID 118078483) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate
PubChem CID118078483
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Nameethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate
SMILESCCOC(=O)Cc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C26H28N4O3/c1-3-33-24(32)14-20-13-22-26(28-16-20)25(23(31)17-29-11-5-4-6-12-29)18(2)30(22)21-9-7-19(15-27)8-10-21/h7-10,13,16H,3-6,11-12,14,17H2,1-2H3
InChIKeyATOWYGZWLMLWQZ-UHFFFAOYSA-N
XLogP3.98
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate (CID 118078483) is ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate is CCOC(=O)Cc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate?
The InChIKey is ATOWYGZWLMLWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-33-24(32)14-20-13-22-26(28-16-20)25(23(31)17-29-11-5-4-6-12-29)18(2)30(22)21-9-7-19(15-27)8-10-21/h7-10,13,16H,3-6,11-12,14,17H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate?
ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate has a molecular weight of 444.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetate is sourced from PubChem (CID 118078483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).