ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate

C22H26N4O2 — CID 4081134

IUPACethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccncc2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C22H26N4O2/c1-3-28-22(27)26-14-12-25(13-15-26)21(17-8-10-23-11-9-17)20-16(2)24-19-7-5-4-6-18(19)20/h4-11,21,24H,3,12-15H2,1-2H3
InChIKeyBNGMVERCLCNOFB-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.73
Rot. Bonds4

About ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate

ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate (PubChem CID 4081134) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
PubChem CID4081134
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Nameethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccncc2)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C22H26N4O2/c1-3-28-22(27)26-14-12-25(13-15-26)21(17-8-10-23-11-9-17)20-16(2)24-19-7-5-4-6-18(19)20/h4-11,21,24H,3,12-15H2,1-2H3
InChIKeyBNGMVERCLCNOFB-UHFFFAOYSA-N
XLogP3.73
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-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 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate (CID 4081134) is ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccncc2)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
The InChIKey is BNGMVERCLCNOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-28-22(27)26-14-12-25(13-15-26)21(17-8-10-23-11-9-17)20-16(2)24-19-7-5-4-6-18(19)20/h4-11,21,24H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 4081134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).