ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C25H25N3O3 — CID 1438832

IUPACethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N3O3/c1-3-31-25(30)23-16-22-21(14-15-26(22)2)28(23)18-24(29)27(20-12-8-5-9-13-20)17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3
InChIKeyHGILOFNKMNTKEU-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.39
Rot. Bonds7

About ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438832) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1438832
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Nameethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N3O3/c1-3-31-25(30)23-16-22-21(14-15-26(22)2)28(23)18-24(29)27(20-12-8-5-9-13-20)17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3
InChIKeyHGILOFNKMNTKEU-UHFFFAOYSA-N
XLogP4.39
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1438832) is ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is HGILOFNKMNTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-31-25(30)23-16-22-21(14-15-26(22)2)28(23)18-24(29)27(20-12-8-5-9-13-20)17-19-10-6-4-7-11-19/h4-16H,3,17-18H2,1-2H3.
What are the key properties of ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).