ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C25H24FN3O3 — CID 1449731

IUPACethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H24FN3O3/c1-4-32-25(31)23-14-22-21(12-13-28(22)19-10-8-18(26)9-11-19)29(23)15-24(30)27-20-7-5-6-16(2)17(20)3/h5-14H,4,15H2,1-3H3,(H,27,30)
InChIKeyFMSUGPXJUCXHGI-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.00
Rot. Bonds6

About ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449731) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449731
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Nameethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H24FN3O3/c1-4-32-25(31)23-14-22-21(12-13-28(22)19-10-8-18(26)9-11-19)29(23)15-24(30)27-20-7-5-6-16(2)17(20)3/h5-14H,4,15H2,1-3H3,(H,27,30)
InChIKeyFMSUGPXJUCXHGI-UHFFFAOYSA-N
XLogP5.00
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449731) is ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cccc(C)c1C.
What is the InChIKey of ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is FMSUGPXJUCXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-4-32-25(31)23-14-22-21(12-13-28(22)19-10-8-18(26)9-11-19)29(23)15-24(30)27-20-7-5-6-16(2)17(20)3/h5-14H,4,15H2,1-3H3,(H,27,30).
What are the key properties of ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).