methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

C13H14ClFN2O2 — CID 123453472

IUPACmethyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)cc(CCCCF)c2[nH]1
InChIInChI=1S/C13H14ClFN2O2/c1-19-13(18)10-7-9-12(17-10)8(4-2-3-5-15)6-11(14)16-9/h6-7,17H,2-5H2,1H3
InChIKeyNWICUSAKFHSHKN-UHFFFAOYSA-N
MW284.72 g/mol
LogP3.30
Rot. Bonds5

About methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 123453472) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID123453472
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Namemethyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)cc(CCCCF)c2[nH]1
InChIInChI=1S/C13H14ClFN2O2/c1-19-13(18)10-7-9-12(17-10)8(4-2-3-5-15)6-11(14)16-9/h6-7,17H,2-5H2,1H3
InChIKeyNWICUSAKFHSHKN-UHFFFAOYSA-N
XLogP3.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate (CID 123453472) is methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nc(Cl)cc(CCCCF)c2[nH]1.
What is the InChIKey of methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is NWICUSAKFHSHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-19-13(18)10-7-9-12(17-10)8(4-2-3-5-15)6-11(14)16-9/h6-7,17H,2-5H2,1H3.
What are the key properties of methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate?
methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 284.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-7-(4-fluorobutyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 123453472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).