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

C27H30ClN3O3 — CID 46374701

IUPACethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C27H30ClN3O3/c1-3-34-27(33)24-19-25(21-8-5-4-6-9-21)31(20(24)2)13-12-26(32)30-16-14-29(15-17-30)23-11-7-10-22(28)18-23/h4-11,18-19H,3,12-17H2,1-2H3
InChIKeyRMUDKYXMIKYRMP-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.03
Rot. Bonds7

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

ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 46374701) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID46374701
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Nameethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C27H30ClN3O3/c1-3-34-27(33)24-19-25(21-8-5-4-6-9-21)31(20(24)2)13-12-26(32)30-16-14-29(15-17-30)23-11-7-10-22(28)18-23/h4-11,18-19H,3,12-17H2,1-2H3
InChIKeyRMUDKYXMIKYRMP-UHFFFAOYSA-N
XLogP5.03
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
CID 12004856
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374698
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 5-(4-methoxyphenyl)-1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
CID 46374681
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylimidazol-1-yl)propan-1-one
CID 44594642
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 46374701) is ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C.
What is the InChIKey of ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is RMUDKYXMIKYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-3-34-27(33)24-19-25(21-8-5-4-6-9-21)31(20(24)2)13-12-26(32)30-16-14-29(15-17-30)23-11-7-10-22(28)18-23/h4-11,18-19H,3,12-17H2,1-2H3.
What are the key properties of ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 46374701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).