benzyl 1-benzylindole-6-carboxylate

C23H19NO2 — CID 68706700

IUPACbenzyl 1-benzylindole-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C23H19NO2/c25-23(26-17-19-9-5-2-6-10-19)21-12-11-20-13-14-24(22(20)15-21)16-18-7-3-1-4-8-18/h1-15H,16-17H2
InChIKeyVXJQZHMPCJTSQX-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.05
Rot. Bonds5

About benzyl 1-benzylindole-6-carboxylate

benzyl 1-benzylindole-6-carboxylate (PubChem CID 68706700) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl 1-benzylindole-6-carboxylate.

Molecular Properties

Compound Namebenzyl 1-benzylindole-6-carboxylate
PubChem CID68706700
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namebenzyl 1-benzylindole-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C23H19NO2/c25-23(26-17-19-9-5-2-6-10-19)21-12-11-20-13-14-24(22(20)15-21)16-18-7-3-1-4-8-18/h1-15H,16-17H2
InChIKeyVXJQZHMPCJTSQX-UHFFFAOYSA-N
XLogP5.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 1-benzylindole-6-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 benzyl 1-benzylindole-6-carboxylate?
The IUPAC name of benzyl 1-benzylindole-6-carboxylate (CID 68706700) is benzyl 1-benzylindole-6-carboxylate.
What is the SMILES notation for benzyl 1-benzylindole-6-carboxylate?
The canonical SMILES for benzyl 1-benzylindole-6-carboxylate is O=C(OCc1ccccc1)c1ccc2ccn(Cc3ccccc3)c2c1.
What is the InChIKey of benzyl 1-benzylindole-6-carboxylate?
The InChIKey is VXJQZHMPCJTSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c25-23(26-17-19-9-5-2-6-10-19)21-12-11-20-13-14-24(22(20)15-21)16-18-7-3-1-4-8-18/h1-15H,16-17H2.
What are the key properties of benzyl 1-benzylindole-6-carboxylate?
benzyl 1-benzylindole-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-benzylindole-6-carboxylate is sourced from PubChem (CID 68706700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).