ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate

C19H23BrN2O6 — CID 78128987

IUPACethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ncc(Br)cc2c1N(CCC1CCCO1)C(=O)OCC
InChIInChI=1S/C19H23BrN2O6/c1-3-25-18(23)16-15(14-10-12(20)11-21-17(14)28-16)22(19(24)26-4-2)8-7-13-6-5-9-27-13/h10-11,13H,3-9H2,1-2H3
InChIKeyQBFJKBUGPXXCSO-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.30
Rot. Bonds7

About ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate

ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate (PubChem CID 78128987) has the molecular formula C19H23BrN2O6 and a molecular weight of 455.31 g/mol. Its IUPAC name is ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate
PubChem CID78128987
Molecular FormulaC19H23BrN2O6
Molecular Weight455.31 g/mol
Exact Mass454.07
IUPAC Nameethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ncc(Br)cc2c1N(CCC1CCCO1)C(=O)OCC
InChIInChI=1S/C19H23BrN2O6/c1-3-25-18(23)16-15(14-10-12(20)11-21-17(14)28-16)22(19(24)26-4-2)8-7-13-6-5-9-27-13/h10-11,13H,3-9H2,1-2H3
InChIKeyQBFJKBUGPXXCSO-UHFFFAOYSA-N
XLogP4.30
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate (CID 78128987) is ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1oc2ncc(Br)cc2c1N(CCC1CCCO1)C(=O)OCC.
What is the InChIKey of ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QBFJKBUGPXXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O6/c1-3-25-18(23)16-15(14-10-12(20)11-21-17(14)28-16)22(19(24)26-4-2)8-7-13-6-5-9-27-13/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate?
ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate has a molecular weight of 455.31 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 78128987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).