ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate

C23H23N3O2 — CID 59477749

IUPACethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2cc(C#N)c(-c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C23H23N3O2/c1-5-28-22(27)17-10-11-25-21(12-17)26-14-18(13-24)20(15-26)16-6-8-19(9-7-16)23(2,3)4/h6-12,14-15H,5H2,1-4H3
InChIKeyZWVNPMISPGUCKC-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.89
Rot. Bonds4

About ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate

ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate (PubChem CID 59477749) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate
PubChem CID59477749
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Nameethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2cc(C#N)c(-c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C23H23N3O2/c1-5-28-22(27)17-10-11-25-21(12-17)26-14-18(13-24)20(15-26)16-6-8-19(9-7-16)23(2,3)4/h6-12,14-15H,5H2,1-4H3
InChIKeyZWVNPMISPGUCKC-UHFFFAOYSA-N
XLogP4.89
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate 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-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate (CID 59477749) is ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-n2cc(C#N)c(-c3ccc(C(C)(C)C)cc3)c2)c1.
What is the InChIKey of ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate?
The InChIKey is ZWVNPMISPGUCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-5-28-22(27)17-10-11-25-21(12-17)26-14-18(13-24)20(15-26)16-6-8-19(9-7-16)23(2,3)4/h6-12,14-15H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate?
ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-tert-butylphenyl)-4-cyanopyrrol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 59477749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).