ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate

C32H26N2O2 — CID 134954372

IUPACethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3c[nH]c4ccccc34)n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H26N2O2/c1-2-36-32(35)24-18-16-23(17-19-24)30-26-13-7-9-15-29(26)34(21-22-10-4-3-5-11-22)31(30)27-20-33-28-14-8-6-12-25(27)28/h3-20,33H,2,21H2,1H3
InChIKeyUBAFVNNSWGEVTD-UHFFFAOYSA-N
MW470.57 g/mol
LogP7.68
Rot. Bonds6

About ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate

ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate (PubChem CID 134954372) has the molecular formula C32H26N2O2 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate
PubChem CID134954372
Molecular FormulaC32H26N2O2
Molecular Weight470.57 g/mol
Exact Mass470.20
IUPAC Nameethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3c[nH]c4ccccc34)n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H26N2O2/c1-2-36-32(35)24-18-16-23(17-19-24)30-26-13-7-9-15-29(26)34(21-22-10-4-3-5-11-22)31(30)27-20-33-28-14-8-6-12-25(27)28/h3-20,33H,2,21H2,1H3
InChIKeyUBAFVNNSWGEVTD-UHFFFAOYSA-N
XLogP7.68
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
Methyl indole-6-carboxylate
CID 639844
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Nortropisetron
CID 10199314
1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 9802187
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
Ethyl Indole-3-carboxylate
CID 247965
ethyl 3-(pyridin-4-yl)-1H-indole-6-carboxylate
CID 44410730

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate?
The IUPAC name of ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate (CID 134954372) is ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3c[nH]c4ccccc34)n(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate?
The InChIKey is UBAFVNNSWGEVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O2/c1-2-36-32(35)24-18-16-23(17-19-24)30-26-13-7-9-15-29(26)34(21-22-10-4-3-5-11-22)31(30)27-20-33-28-14-8-6-12-25(27)28/h3-20,33H,2,21H2,1H3.
What are the key properties of ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate?
ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate has a molecular weight of 470.57 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-benzyl-2-(1H-indol-3-yl)indol-3-yl]benzoate is sourced from PubChem (CID 134954372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).