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

C27H28FN3O5 — CID 1449746

IUPACethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(OCC)ccc1OCC
InChIInChI=1S/C27H28FN3O5/c1-4-34-20-11-12-25(35-5-2)21(15-20)29-26(32)17-31-22-13-14-30(19-9-7-18(28)8-10-19)23(22)16-24(31)27(33)36-6-3/h7-16H,4-6,17H2,1-3H3,(H,29,32)
InChIKeySGJOJOLDDZZYCA-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.18
Rot. Bonds10

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

ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449746) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449746
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Nameethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(OCC)ccc1OCC
InChIInChI=1S/C27H28FN3O5/c1-4-34-20-11-12-25(35-5-2)21(15-20)29-26(32)17-31-22-13-14-30(19-9-7-18(28)8-10-19)23(22)16-24(31)27(33)36-6-3/h7-16H,4-6,17H2,1-3H3,(H,29,32)
InChIKeySGJOJOLDDZZYCA-UHFFFAOYSA-N
XLogP5.18
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449746) is ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1cc(OCC)ccc1OCC.
What is the InChIKey of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is SGJOJOLDDZZYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-4-34-20-11-12-25(35-5-2)21(15-20)29-26(32)17-31-22-13-14-30(19-9-7-18(28)8-10-19)23(22)16-24(31)27(33)36-6-3/h7-16H,4-6,17H2,1-3H3,(H,29,32).
What are the key properties of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).