ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate

C25H26N2O3 — CID 3322552

IUPACethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C25H26N2O3/c1-3-30-25(29)22-17-23(19-10-5-4-6-11-19)27(18(22)2)21-13-9-12-20(16-21)24(28)26-14-7-8-15-26/h4-6,9-13,16-17H,3,7-8,14-15H2,1-2H3
InChIKeyMNHUUEWJCGRVCY-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate

ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate (PubChem CID 3322552) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
PubChem CID3322552
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Nameethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C25H26N2O3/c1-3-30-25(29)22-17-23(19-10-5-4-6-11-19)27(18(22)2)21-13-9-12-20(16-21)24(28)26-14-7-8-15-26/h4-6,9-13,16-17H,3,7-8,14-15H2,1-2H3
InChIKeyMNHUUEWJCGRVCY-UHFFFAOYSA-N
XLogP4.87
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
CID 4621410
ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
CID 3322551
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
CID 42785349
ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 3907258
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
CID 4763682
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2385297
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 4212772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate (CID 3322552) is ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N3CCCC3)c2)c1C.
What is the InChIKey of ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is MNHUUEWJCGRVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-3-30-25(29)22-17-23(19-10-5-4-6-11-19)27(18(22)2)21-13-9-12-20(16-21)24(28)26-14-7-8-15-26/h4-6,9-13,16-17H,3,7-8,14-15H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate?
ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 3322552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).