3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane

C15H19BrFN3O2 — CID 145329666

IUPAC3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane
SMILESCC.O=C(Cn1ccc2[nH]cc(Br)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C13H13BrFN3O2.C2H6/c14-9-5-16-10-2-4-18(13(20)12(9)10)7-11(19)17-3-1-8(15)6-17;1-2/h2,4-5,8,16H,1,3,6-7H2;1-2H3
InChIKeyXTKQFJKJZWVEBG-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.69
Rot. Bonds2

About 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane

3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane (PubChem CID 145329666) has the molecular formula C15H19BrFN3O2 and a molecular weight of 372.24 g/mol. Its IUPAC name is 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane.

Molecular Properties

Compound Name3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane
PubChem CID145329666
Molecular FormulaC15H19BrFN3O2
Molecular Weight372.24 g/mol
Exact Mass371.06
IUPAC Name3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane
SMILESCC.O=C(Cn1ccc2[nH]cc(Br)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C13H13BrFN3O2.C2H6/c14-9-5-16-10-2-4-18(13(20)12(9)10)7-11(19)17-3-1-8(15)6-17;1-2/h2,4-5,8,16H,1,3,6-7H2;1-2H3
InChIKeyXTKQFJKJZWVEBG-UHFFFAOYSA-N
XLogP2.69
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane?
The IUPAC name of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane (CID 145329666) is 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane.
What is the SMILES notation for 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane?
The canonical SMILES for 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane is CC.O=C(Cn1ccc2[nH]cc(Br)c2c1=O)N1CCC(F)C1.
What is the InChIKey of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane?
The InChIKey is XTKQFJKJZWVEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2.C2H6/c14-9-5-16-10-2-4-18(13(20)12(9)10)7-11(19)17-3-1-8(15)6-17;1-2/h2,4-5,8,16H,1,3,6-7H2;1-2H3.
What are the key properties of 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane?
3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane has a molecular weight of 372.24 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-1H-pyrrolo[3,2-c]pyridin-4-one;ethane is sourced from PubChem (CID 145329666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).