1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine

C15H12FN3O2 — CID 67284498

IUPAC1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine
SMILESCCn1c(-c2ccc(F)cc2)cc2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C15H12FN3O2/c1-2-18-14(10-3-5-12(16)6-4-10)8-11-7-13(19(20)21)9-17-15(11)18/h3-9H,2H2,1H3
InChIKeyJZGMKKIPIPKSJU-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.77
Rot. Bonds3

About 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine

1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine (PubChem CID 67284498) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine
PubChem CID67284498
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine
SMILESCCn1c(-c2ccc(F)cc2)cc2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C15H12FN3O2/c1-2-18-14(10-3-5-12(16)6-4-10)8-11-7-13(19(20)21)9-17-15(11)18/h3-9H,2H2,1H3
InChIKeyJZGMKKIPIPKSJU-UHFFFAOYSA-N
XLogP3.77
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine (CID 67284498) is 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine is CCn1c(-c2ccc(F)cc2)cc2cc([N+](=O)[O-])cnc21.
What is the InChIKey of 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine?
The InChIKey is JZGMKKIPIPKSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-2-18-14(10-3-5-12(16)6-4-10)8-11-7-13(19(20)21)9-17-15(11)18/h3-9H,2H2,1H3.
What are the key properties of 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine?
1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine has a molecular weight of 285.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67284498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).