ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate

C61H51Br4N3O4 — CID 71507390

IUPACethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)c1CN(Cc1c(C(=O)OCC)c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1-c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C61H51Br4N3O4/c1-6-71-60(69)56-52(67(50-32-10-39(4)11-33-50)58(43-18-26-47(64)27-19-43)54(56)41-14-22-45(62)23-15-41)36-66(49-30-8-38(3)9-31-49)37-53-57(61(70)72-7-2)55(42-16-24-46(63)25-17-42)59(44-20-28-48(65)29-21-44)68(53)51-34-12-40(5)13-35-51/h8-35H,6-7,36-37H2,1-5H3
InChIKeyUQUFANIMCSQNRP-UHFFFAOYSA-N
MW1209.71 g/mol
LogP17.47
Rot. Bonds15

About ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate

ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 71507390) has the molecular formula C61H51Br4N3O4 and a molecular weight of 1209.71 g/mol. Its IUPAC name is ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID71507390
Molecular FormulaC61H51Br4N3O4
Molecular Weight1209.71 g/mol
Exact Mass1205.06
IUPAC Nameethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)c1CN(Cc1c(C(=O)OCC)c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1-c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C61H51Br4N3O4/c1-6-71-60(69)56-52(67(50-32-10-39(4)11-33-50)58(43-18-26-47(64)27-19-43)54(56)41-14-22-45(62)23-15-41)36-66(49-30-8-38(3)9-31-49)37-53-57(61(70)72-7-2)55(42-16-24-46(63)25-17-42)59(44-20-28-48(65)29-21-44)68(53)51-34-12-40(5)13-35-51/h8-35H,6-7,36-37H2,1-5H3
InChIKeyUQUFANIMCSQNRP-UHFFFAOYSA-N
XLogP17.47
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.71
LogP ≤ 517.47
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-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

Ethyl 1-(4-bromophenyl)-2-phenyl-4,5-dihydroindole-3-carboxylate
CID 139046237
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
Ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate
CID 102185316
Ethyl 1-(4-bromophenyl)-2-{[(4-bromophenyl)amino]-methyl}-5-(4-methylphenyl)-1 h-pyrrole-3-carboxylate
CID 127242501
Methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 139184529
Ethyl 2,6-bis(4-bromophenyl)pyridine-4-carboxylate
CID 168304527
bis(acetonitrile);bis(methyl 4-(4-bromophenyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate)
CID 168327870
Dimethyl 1-[2-[3,4-bis(methoxycarbonyl)-2,5-diphenylpyrrol-1-yl]ethyl]-2,5-diphenylpyrrole-3,4-dicarboxylate
CID 355144
ethyl 5-(4-bromophenyl)-1-cyclohexyl-2-methyl-1H-pyrrole-3-carboxylate
CID 1746599
Methyl 1-benzyl-2-(4-bromophenyl)indole-3-carboxylate
CID 57412460
Ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
Ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate
CID 157399253

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 71507390) is ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n(-c2ccc(C)cc2)c1CN(Cc1c(C(=O)OCC)c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1-c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is UQUFANIMCSQNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51Br4N3O4/c1-6-71-60(69)56-52(67(50-32-10-39(4)11-33-50)58(43-18-26-47(64)27-19-43)54(56)41-14-22-45(62)23-15-41)36-66(49-30-8-38(3)9-31-49)37-53-57(61(70)72-7-2)55(42-16-24-46(63)25-17-42)59(44-20-28-48(65)29-21-44)68(53)51-34-12-40(5)13-35-51/h8-35H,6-7,36-37H2,1-5H3.
What are the key properties of ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate?
ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 1209.71 g/mol, XLogP of 17.47, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[N-[[4,5-bis(4-bromophenyl)-3-ethoxycarbonyl-1-(4-methylphenyl)pyrrol-2-yl]methyl]-4-methylanilino]methyl]-4,5-bis(4-bromophenyl)-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 71507390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).