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

C17H21BrN2O6 — CID 59535856

IUPACethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ncc(Br)cc2c1N(CCCOC)C(=O)OCC
InChIInChI=1S/C17H21BrN2O6/c1-4-24-16(21)14-13(12-9-11(18)10-19-15(12)26-14)20(7-6-8-23-3)17(22)25-5-2/h9-10H,4-8H2,1-3H3
InChIKeyZMNQSRBDAMEXIK-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.77
Rot. Bonds8

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

ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate (PubChem CID 59535856) has the molecular formula C17H21BrN2O6 and a molecular weight of 429.27 g/mol. Its IUPAC name is ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate
PubChem CID59535856
Molecular FormulaC17H21BrN2O6
Molecular Weight429.27 g/mol
Exact Mass428.06
IUPAC Nameethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ncc(Br)cc2c1N(CCCOC)C(=O)OCC
InChIInChI=1S/C17H21BrN2O6/c1-4-24-16(21)14-13(12-9-11(18)10-19-15(12)26-14)20(7-6-8-23-3)17(22)25-5-2/h9-10H,4-8H2,1-3H3
InChIKeyZMNQSRBDAMEXIK-UHFFFAOYSA-N
XLogP3.77
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate (CID 59535856) is ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1oc2ncc(Br)cc2c1N(CCCOC)C(=O)OCC.
What is the InChIKey of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZMNQSRBDAMEXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O6/c1-4-24-16(21)14-13(12-9-11(18)10-19-15(12)26-14)20(7-6-8-23-3)17(22)25-5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.77, 8 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(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 59535856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).