ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C27H30ClN3O3 — CID 6624544

IUPACethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C
InChIInChI=1S/C27H30ClN3O3/c1-4-34-27(33)23-17-25(21-8-6-5-7-9-21)31(20(23)3)18-26(32)30-14-12-29(13-15-30)24-16-22(28)11-10-19(24)2/h5-11,16-17H,4,12-15,18H2,1-3H3
InChIKeyABPPNQSJYZXVRN-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.95
Rot. Bonds6

About ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 6624544) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID6624544
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Nameethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C
InChIInChI=1S/C27H30ClN3O3/c1-4-34-27(33)23-17-25(21-8-6-5-7-9-21)31(20(23)3)18-26(32)30-14-12-29(13-15-30)24-16-22(28)11-10-19(24)2/h5-11,16-17H,4,12-15,18H2,1-3H3
InChIKeyABPPNQSJYZXVRN-UHFFFAOYSA-N
XLogP4.95
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-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-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 6624544) is ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C.
What is the InChIKey of ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is ABPPNQSJYZXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-4-34-27(33)23-17-25(21-8-6-5-7-9-21)31(20(23)3)18-26(32)30-14-12-29(13-15-30)24-16-22(28)11-10-19(24)2/h5-11,16-17H,4,12-15,18H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 6624544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).