ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate

C33H34N4O5 — CID 3907258

IUPACethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n(-c4cccc(OC)c4)c3C)CC2)cc1
InChIInChI=1S/C33H34N4O5/c1-4-42-32(39)25-13-15-26(16-14-25)34-33(40)36-19-17-35(18-20-36)31(38)29-22-30(24-9-6-5-7-10-24)37(23(29)2)27-11-8-12-28(21-27)41-3/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,40)
InChIKeyNYVBTXFHGOPYFR-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.63
Rot. Bonds7

About ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 3907258) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID3907258
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Nameethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n(-c4cccc(OC)c4)c3C)CC2)cc1
InChIInChI=1S/C33H34N4O5/c1-4-42-32(39)25-13-15-26(16-14-25)34-33(40)36-19-17-35(18-20-36)31(38)29-22-30(24-9-6-5-7-10-24)37(23(29)2)27-11-8-12-28(21-27)41-3/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,40)
InChIKeyNYVBTXFHGOPYFR-UHFFFAOYSA-N
XLogP5.63
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154
N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789141
N-(4-ethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789139
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 4212772
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42789144
4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3907261
ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
CID 3322552
N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 3971348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate (CID 3907258) is ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n(-c4cccc(OC)c4)c3C)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is NYVBTXFHGOPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-4-42-32(39)25-13-15-26(16-14-25)34-33(40)36-19-17-35(18-20-36)31(38)29-22-30(24-9-6-5-7-10-24)37(23(29)2)27-11-8-12-28(21-27)41-3/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,40).
What are the key properties of ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 566.66 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3907258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).