ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate

C23H20N4O3 — CID 45377425

IUPACethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccncc4)c3)ccc2[nH]1
InChIInChI=1S/C23H20N4O3/c1-2-30-23(29)21-13-18-11-16(3-4-19(18)27-21)17-7-10-25-20(12-17)22(28)26-14-15-5-8-24-9-6-15/h3-13,27H,2,14H2,1H3,(H,26,28)
InChIKeyJKJVYCFDDYXLFV-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.73
Rot. Bonds6

About ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate

ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 45377425) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
PubChem CID45377425
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Nameethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccncc4)c3)ccc2[nH]1
InChIInChI=1S/C23H20N4O3/c1-2-30-23(29)21-13-18-11-16(3-4-19(18)27-21)17-7-10-25-20(12-17)22(28)26-14-15-5-8-24-9-6-15/h3-13,27H,2,14H2,1H3,(H,26,28)
InChIKeyJKJVYCFDDYXLFV-UHFFFAOYSA-N
XLogP3.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-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 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate (CID 45377425) is ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccncc4)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is JKJVYCFDDYXLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-2-30-23(29)21-13-18-11-16(3-4-19(18)27-21)17-7-10-25-20(12-17)22(28)26-14-15-5-8-24-9-6-15/h3-13,27H,2,14H2,1H3,(H,26,28).
What are the key properties of ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45377425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).