ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate

C61H55N3O4 — CID 71507133

IUPACethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccc(C)cc2)c1CN(Cc1c(C(=O)OCC)c(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C61H55N3O4/c1-6-67-60(65)56-52(63(50-36-30-43(4)31-37-50)58(47-24-16-10-17-25-47)54(56)45-20-12-8-13-21-45)40-62(49-34-28-42(3)29-35-49)41-53-57(61(66)68-7-2)55(46-22-14-9-15-23-46)59(48-26-18-11-19-27-48)64(53)51-38-32-44(5)33-39-51/h8-39H,6-7,40-41H2,1-5H3
InChIKeyMTRKYUQDVUGMSN-UHFFFAOYSA-N
MW894.13 g/mol
LogP14.42
Rot. Bonds15

About ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate

ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate (PubChem CID 71507133) has the molecular formula C61H55N3O4 and a molecular weight of 894.13 g/mol. Its IUPAC name is ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate
PubChem CID71507133
Molecular FormulaC61H55N3O4
Molecular Weight894.13 g/mol
Exact Mass893.42
IUPAC Nameethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccc(C)cc2)c1CN(Cc1c(C(=O)OCC)c(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C61H55N3O4/c1-6-67-60(65)56-52(63(50-36-30-43(4)31-37-50)58(47-24-16-10-17-25-47)54(56)45-20-12-8-13-21-45)40-62(49-34-28-42(3)29-35-49)41-53-57(61(66)68-7-2)55(46-22-14-9-15-23-46)59(48-26-18-11-19-27-48)64(53)51-38-32-44(5)33-39-51/h8-39H,6-7,40-41H2,1-5H3
InChIKeyMTRKYUQDVUGMSN-UHFFFAOYSA-N
XLogP14.42
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.13
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate with MolForge

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Related Compounds

Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654
Ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030294
Ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 57400425
Methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57403124
ethyl 2-methyl-1-{3-[methyl(4-methylphenyl)carbamoyl]phenyl}-5-phenyl-1H-pyrrole-3-carboxylate
CID 3608246
ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 5308451
Benzyl 3-[6-[2-(3-methoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 5461654
Ethyl 2-methyl-5-phenyl-1-(3-{[4-(propan-2-YL)phenyl]carbamoyl}propyl)-1H-pyrrole-3-carboxylate
CID 16034436
Ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 2742848
ethyl 2-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 3242079
Ethyl 1-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629241
Ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4117538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate (CID 71507133) is ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccc(C)cc2)c1CN(Cc1c(C(=O)OCC)c(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate?
The InChIKey is MTRKYUQDVUGMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55N3O4/c1-6-67-60(65)56-52(63(50-36-30-43(4)31-37-50)58(47-24-16-10-17-25-47)54(56)45-20-12-8-13-21-45)40-62(49-34-28-42(3)29-35-49)41-53-57(61(66)68-7-2)55(46-22-14-9-15-23-46)59(48-26-18-11-19-27-48)64(53)51-38-32-44(5)33-39-51/h8-39H,6-7,40-41H2,1-5H3.
What are the key properties of ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate?
ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate has a molecular weight of 894.13 g/mol, XLogP of 14.42, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 71507133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).