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

C25H22FN3O3 — CID 1449850

IUPACethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C25H22FN3O3/c1-2-32-25(31)23-15-22-21(12-14-27(22)19-9-7-18(26)8-10-19)29(23)16-24(30)28-13-11-17-5-3-4-6-20(17)28/h3-10,12,14-15H,2,11,13,16H2,1H3
InChIKeyYPHSSHIIYGUFJF-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.34
Rot. Bonds5

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

ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449850) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449850
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Nameethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C25H22FN3O3/c1-2-32-25(31)23-15-22-21(12-14-27(22)19-9-7-18(26)8-10-19)29(23)16-24(30)28-13-11-17-5-3-4-6-20(17)28/h3-10,12,14-15H,2,11,13,16H2,1H3
InChIKeyYPHSSHIIYGUFJF-UHFFFAOYSA-N
XLogP4.34
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449850) is ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCc2ccccc21.
What is the InChIKey of ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is YPHSSHIIYGUFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-2-32-25(31)23-15-22-21(12-14-27(22)19-9-7-18(26)8-10-19)29(23)16-24(30)28-13-11-17-5-3-4-6-20(17)28/h3-10,12,14-15H,2,11,13,16H2,1H3.
What are the key properties of ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).