ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate

C38H36N2O2 — CID 154719923

IUPACethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(Cc2ccccc2)n(CCc2c[nH]c3ccccc23)c1CCc1ccccc1
InChIInChI=1S/C38H36N2O2/c1-2-42-38(41)37-34(23-22-28-14-6-3-7-15-28)40(25-24-31-27-39-33-21-13-12-20-32(31)33)35(26-29-16-8-4-9-17-29)36(37)30-18-10-5-11-19-30/h3-21,27,39H,2,22-26H2,1H3
InChIKeyPTQQOOUOPCAEQQ-UHFFFAOYSA-N
MW552.72 g/mol
LogP8.43
Rot. Bonds11

About ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate

ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 154719923) has the molecular formula C38H36N2O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID154719923
Molecular FormulaC38H36N2O2
Molecular Weight552.72 g/mol
Exact Mass552.28
IUPAC Nameethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(Cc2ccccc2)n(CCc2c[nH]c3ccccc23)c1CCc1ccccc1
InChIInChI=1S/C38H36N2O2/c1-2-42-38(41)37-34(23-22-28-14-6-3-7-15-28)40(25-24-31-27-39-33-21-13-12-20-32(31)33)35(26-29-16-8-4-9-17-29)36(37)30-18-10-5-11-19-30/h3-21,27,39H,2,22-26H2,1H3
InChIKeyPTQQOOUOPCAEQQ-UHFFFAOYSA-N
XLogP8.43
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

Tropisetron
CID 656665
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
(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
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
Nortropisetron
CID 10199314
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate (CID 154719923) is ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(Cc2ccccc2)n(CCc2c[nH]c3ccccc23)c1CCc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is PTQQOOUOPCAEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O2/c1-2-42-38(41)37-34(23-22-28-14-6-3-7-15-28)40(25-24-31-27-39-33-21-13-12-20-32(31)33)35(26-29-16-8-4-9-17-29)36(37)30-18-10-5-11-19-30/h3-21,27,39H,2,22-26H2,1H3.
What are the key properties of ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate?
ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 8.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 154719923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).