ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C25H28N2O3 — CID 4620062

IUPACethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C25H28N2O3/c1-5-30-25(29)22-16-23(20-9-7-6-8-10-20)27(19(22)4)12-11-24(28)26-21-14-17(2)13-18(3)15-21/h6-10,13-16H,5,11-12H2,1-4H3,(H,26,28)
InChIKeyKZRCFXVMIZMXFU-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.29
Rot. Bonds7

About ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4620062) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4620062
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Nameethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C25H28N2O3/c1-5-30-25(29)22-16-23(20-9-7-6-8-10-20)27(19(22)4)12-11-24(28)26-21-14-17(2)13-18(3)15-21/h6-10,13-16H,5,11-12H2,1-4H3,(H,26,28)
InChIKeyKZRCFXVMIZMXFU-UHFFFAOYSA-N
XLogP5.29
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4620062) is ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cc(C)cc(C)c2)c1C.
What is the InChIKey of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is KZRCFXVMIZMXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-5-30-25(29)22-16-23(20-9-7-6-8-10-20)27(19(22)4)12-11-24(28)26-21-14-17(2)13-18(3)15-21/h6-10,13-16H,5,11-12H2,1-4H3,(H,26,28).
What are the key properties of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4620062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).