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

C28H33N3O4 — CID 12005284

IUPACethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3OC)CC2)c1C
InChIInChI=1S/C28H33N3O4/c1-4-35-28(33)23-20-25(22-10-6-5-7-11-22)31(21(23)2)15-14-27(32)30-18-16-29(17-19-30)24-12-8-9-13-26(24)34-3/h5-13,20H,4,14-19H2,1-3H3
InChIKeyYGLXNWNMISTXHH-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.39
Rot. Bonds8

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

ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 12005284) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID12005284
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Nameethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3OC)CC2)c1C
InChIInChI=1S/C28H33N3O4/c1-4-35-28(33)23-20-25(22-10-6-5-7-11-22)31(21(23)2)15-14-27(32)30-18-16-29(17-19-30)24-12-8-9-13-26(24)34-3/h5-13,20H,4,14-19H2,1-3H3
InChIKeyYGLXNWNMISTXHH-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

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

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Related Compounds

CID 10227614
CID 10227614
CID 10895601
CID 10895601
CID 49863693
CID 49863693
CID 49863743
CID 49863743
CID 49863774
CID 49863774
CID 49863775
CID 49863775
CID 3397649
CID 3397649
CID 3580045
CID 3580045
CID 4113328
CID 4113328
CID 4113418
CID 4113418
CID 4113420
CID 4113420
CID 4121121
CID 4121121

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 12005284) is ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3OC)CC2)c1C.
What is the InChIKey of ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is YGLXNWNMISTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-4-35-28(33)23-20-25(22-10-6-5-7-11-22)31(21(23)2)15-14-27(32)30-18-16-29(17-19-30)24-12-8-9-13-26(24)34-3/h5-13,20H,4,14-19H2,1-3H3.
What are the key properties of ethyl 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[4-(2-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-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 12005284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).