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

C21H24FN3O3 — CID 3231587

IUPACethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(CC)CC
InChIInChI=1S/C21H24FN3O3/c1-4-23(5-2)20(26)14-25-17-11-12-24(16-9-7-15(22)8-10-16)18(17)13-19(25)21(27)28-6-3/h7-13H,4-6,14H2,1-3H3
InChIKeyNEMAWOKQQNERLD-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.62
Rot. Bonds7

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

ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231587) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231587
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Nameethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(CC)CC
InChIInChI=1S/C21H24FN3O3/c1-4-23(5-2)20(26)14-25-17-11-12-24(16-9-7-15(22)8-10-16)18(17)13-19(25)21(27)28-6-3/h7-13H,4-6,14H2,1-3H3
InChIKeyNEMAWOKQQNERLD-UHFFFAOYSA-N
XLogP3.62
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231587) is ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(CC)CC.
What is the InChIKey of ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NEMAWOKQQNERLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-4-23(5-2)20(26)14-25-17-11-12-24(16-9-7-15(22)8-10-16)18(17)13-19(25)21(27)28-6-3/h7-13H,4-6,14H2,1-3H3.
What are the key properties of ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3231587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).