ethyl 1,3-diphenylisoindole-1-carboxylate

C23H19NO2 — CID 169091992

IUPACethyl 1,3-diphenylisoindole-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19NO2/c1-2-26-22(25)23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)21(24-23)17-11-5-3-6-12-17/h3-16H,2H2,1H3
InChIKeyIABMMPZFEHUZME-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.34
Rot. Bonds4

About ethyl 1,3-diphenylisoindole-1-carboxylate

ethyl 1,3-diphenylisoindole-1-carboxylate (PubChem CID 169091992) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 1,3-diphenylisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-diphenylisoindole-1-carboxylate
PubChem CID169091992
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Nameethyl 1,3-diphenylisoindole-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19NO2/c1-2-26-22(25)23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)21(24-23)17-11-5-3-6-12-17/h3-16H,2H2,1H3
InChIKeyIABMMPZFEHUZME-UHFFFAOYSA-N
XLogP4.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1,3-diphenylisoindole-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 1,3-diphenylisoindole-1-carboxylate?
The IUPAC name of ethyl 1,3-diphenylisoindole-1-carboxylate (CID 169091992) is ethyl 1,3-diphenylisoindole-1-carboxylate.
What is the SMILES notation for ethyl 1,3-diphenylisoindole-1-carboxylate?
The canonical SMILES for ethyl 1,3-diphenylisoindole-1-carboxylate is CCOC(=O)C1(c2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 1,3-diphenylisoindole-1-carboxylate?
The InChIKey is IABMMPZFEHUZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-2-26-22(25)23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)21(24-23)17-11-5-3-6-12-17/h3-16H,2H2,1H3.
What are the key properties of ethyl 1,3-diphenylisoindole-1-carboxylate?
ethyl 1,3-diphenylisoindole-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-diphenylisoindole-1-carboxylate is sourced from PubChem (CID 169091992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).