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

C16H15FN2O2 — CID 655953

IUPACmethyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O2/c1-3-18-13-8-9-19(12-6-4-11(17)5-7-12)14(13)10-15(18)16(20)21-2/h4-10H,3H2,1-2H3
InChIKeyXNOKFYDSIPIYCR-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.38
Rot. Bonds3

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

methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 655953) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID655953
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Namemethyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O2/c1-3-18-13-8-9-19(12-6-4-11(17)5-7-12)14(13)10-15(18)16(20)21-2/h4-10H,3H2,1-2H3
InChIKeyXNOKFYDSIPIYCR-UHFFFAOYSA-N
XLogP3.38
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 655953) is methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is CCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1.
What is the InChIKey of methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XNOKFYDSIPIYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-3-18-13-8-9-19(12-6-4-11(17)5-7-12)14(13)10-15(18)16(20)21-2/h4-10H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 655953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).