ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate

C18H13BrFNO3 — CID 169095809

IUPACethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate
SMILESCCOC(=O)c1c(F)c(C(=O)c2ccc(Br)cc2)c2ccccn12
InChIInChI=1S/C18H13BrFNO3/c1-2-24-18(23)16-15(20)14(13-5-3-4-10-21(13)16)17(22)11-6-8-12(19)9-7-11/h3-10H,2H2,1H3
InChIKeyRRTGIGZVYAIRLO-UHFFFAOYSA-N
MW390.21 g/mol
LogP4.25
Rot. Bonds4

About ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate

ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate (PubChem CID 169095809) has the molecular formula C18H13BrFNO3 and a molecular weight of 390.21 g/mol. Its IUPAC name is ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate
PubChem CID169095809
Molecular FormulaC18H13BrFNO3
Molecular Weight390.21 g/mol
Exact Mass389.01
IUPAC Nameethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate
SMILESCCOC(=O)c1c(F)c(C(=O)c2ccc(Br)cc2)c2ccccn12
InChIInChI=1S/C18H13BrFNO3/c1-2-24-18(23)16-15(20)14(13-5-3-4-10-21(13)16)17(22)11-6-8-12(19)9-7-11/h3-10H,2H2,1H3
InChIKeyRRTGIGZVYAIRLO-UHFFFAOYSA-N
XLogP4.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate (CID 169095809) is ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate is CCOC(=O)c1c(F)c(C(=O)c2ccc(Br)cc2)c2ccccn12.
What is the InChIKey of ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate?
The InChIKey is RRTGIGZVYAIRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO3/c1-2-24-18(23)16-15(20)14(13-5-3-4-10-21(13)16)17(22)11-6-8-12(19)9-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate?
ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate has a molecular weight of 390.21 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromobenzoyl)-2-fluoroindolizine-3-carboxylate is sourced from PubChem (CID 169095809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).