ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate

C17H14ClFN2O3 — CID 69157829

IUPACethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc[n+]2[O-])n1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2O3/c1-2-24-17(22)16-9-15-14(4-3-7-21(15)23)20(16)10-11-5-6-13(19)12(18)8-11/h3-9H,2,10H2,1H3
InChIKeyBZEHCULXJOPLKZ-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.29
Rot. Bonds4

About ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate

ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate (PubChem CID 69157829) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate
PubChem CID69157829
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Nameethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc[n+]2[O-])n1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2O3/c1-2-24-17(22)16-9-15-14(4-3-7-21(15)23)20(16)10-11-5-6-13(19)12(18)8-11/h3-9H,2,10H2,1H3
InChIKeyBZEHCULXJOPLKZ-UHFFFAOYSA-N
XLogP3.29
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate (CID 69157829) is ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate is CCOC(=O)c1cc2c(ccc[n+]2[O-])n1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate?
The InChIKey is BZEHCULXJOPLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c1-2-24-17(22)16-9-15-14(4-3-7-21(15)23)20(16)10-11-5-6-13(19)12(18)8-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate?
ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate has a molecular weight of 348.76 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-4-fluorophenyl)methyl]-4-oxidopyrrolo[3,2-b]pyridin-4-ium-2-carboxylate is sourced from PubChem (CID 69157829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).