ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C28H33N3O4 — CID 12005408

IUPACethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C28H33N3O4/c1-4-35-28(33)25-20-26(22-8-6-5-7-9-22)31(21(25)2)15-14-27(32)30-18-16-29(17-19-30)23-10-12-24(34-3)13-11-23/h5-13,20H,4,14-19H2,1-3H3
InChIKeyJAMPVQPJGLFSQC-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.39
Rot. Bonds8

About ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 12005408) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID12005408
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Nameethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C28H33N3O4/c1-4-35-28(33)25-20-26(22-8-6-5-7-9-22)31(21(25)2)15-14-27(32)30-18-16-29(17-19-30)23-10-12-24(34-3)13-11-23/h5-13,20H,4,14-19H2,1-3H3
InChIKeyJAMPVQPJGLFSQC-UHFFFAOYSA-N
XLogP4.39
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-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-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 12005408) is ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C.
What is the InChIKey of ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is JAMPVQPJGLFSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-4-35-28(33)25-20-26(22-8-6-5-7-9-22)31(21(25)2)15-14-27(32)30-18-16-29(17-19-30)23-10-12-24(34-3)13-11-23/h5-13,20H,4,14-19H2,1-3H3.
What are the key properties of ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 12005408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).