ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate

C36H36N2O4 — CID 102185316

IUPACethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(-c2ccc(-n3c(C)c(C)c(C(=O)OCC)c3-c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C36H36N2O4/c1-7-41-35(39)31-23(3)25(5)37(33(31)27-15-11-9-12-16-27)29-19-21-30(22-20-29)38-26(6)24(4)32(36(40)42-8-2)34(38)28-17-13-10-14-18-28/h9-22H,7-8H2,1-6H3
InChIKeyOGUYLMCXXDGVBL-UHFFFAOYSA-N
MW560.69 g/mol
LogP8.19
Rot. Bonds8

About ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate

ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate (PubChem CID 102185316) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate
PubChem CID102185316
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Nameethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(-c2ccc(-n3c(C)c(C)c(C(=O)OCC)c3-c3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C36H36N2O4/c1-7-41-35(39)31-23(3)25(5)37(33(31)27-15-11-9-12-16-27)29-19-21-30(22-20-29)38-26(6)24(4)32(36(40)42-8-2)34(38)28-17-13-10-14-18-28/h9-22H,7-8H2,1-6H3
InChIKeyOGUYLMCXXDGVBL-UHFFFAOYSA-N
XLogP8.19
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-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-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate (CID 102185316) is ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(C)n(-c2ccc(-n3c(C)c(C)c(C(=O)OCC)c3-c3ccccc3)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate?
The InChIKey is OGUYLMCXXDGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-7-41-35(39)31-23(3)25(5)37(33(31)27-15-11-9-12-16-27)29-19-21-30(22-20-29)38-26(6)24(4)32(36(40)42-8-2)34(38)28-17-13-10-14-18-28/h9-22H,7-8H2,1-6H3.
What are the key properties of ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate?
ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 102185316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).