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

C24H22FN3O4 — CID 1449755

IUPACethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H22FN3O4/c1-3-32-24(30)22-14-21-20(12-13-27(21)18-8-4-16(25)5-9-18)28(22)15-23(29)26-17-6-10-19(31-2)11-7-17/h4-14H,3,15H2,1-2H3,(H,26,29)
InChIKeyIOTIXNZTHDOISJ-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.40
Rot. Bonds7

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

ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449755) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449755
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Nameethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H22FN3O4/c1-3-32-24(30)22-14-21-20(12-13-27(21)18-8-4-16(25)5-9-18)28(22)15-23(29)26-17-6-10-19(31-2)11-7-17/h4-14H,3,15H2,1-2H3,(H,26,29)
InChIKeyIOTIXNZTHDOISJ-UHFFFAOYSA-N
XLogP4.40
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449755) is ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is IOTIXNZTHDOISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-3-32-24(30)22-14-21-20(12-13-27(21)18-8-4-16(25)5-9-18)28(22)15-23(29)26-17-6-10-19(31-2)11-7-17/h4-14H,3,15H2,1-2H3,(H,26,29).
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).