5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine

C19H16ClFN2O — CID 11609850

IUPAC5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine
SMILESC#CCn1c(C)c(C)c2cc(Cl)nc(OCc3ccc(F)cc3)c21
InChIInChI=1S/C19H16ClFN2O/c1-4-9-23-13(3)12(2)16-10-17(20)22-19(18(16)23)24-11-14-5-7-15(21)8-6-14/h1,5-8,10H,9,11H2,2-3H3
InChIKeySFIKZXGHGYJRNT-UHFFFAOYSA-N
MW342.80 g/mol
LogP4.66
Rot. Bonds4

About 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine

5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine (PubChem CID 11609850) has the molecular formula C19H16ClFN2O and a molecular weight of 342.80 g/mol. Its IUPAC name is 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine
PubChem CID11609850
Molecular FormulaC19H16ClFN2O
Molecular Weight342.80 g/mol
Exact Mass342.09
IUPAC Name5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine
SMILESC#CCn1c(C)c(C)c2cc(Cl)nc(OCc3ccc(F)cc3)c21
InChIInChI=1S/C19H16ClFN2O/c1-4-9-23-13(3)12(2)16-10-17(20)22-19(18(16)23)24-11-14-5-7-15(21)8-6-14/h1,5-8,10H,9,11H2,2-3H3
InChIKeySFIKZXGHGYJRNT-UHFFFAOYSA-N
XLogP4.66
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine?
The IUPAC name of 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine (CID 11609850) is 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine is C#CCn1c(C)c(C)c2cc(Cl)nc(OCc3ccc(F)cc3)c21.
What is the InChIKey of 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine?
The InChIKey is SFIKZXGHGYJRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O/c1-4-9-23-13(3)12(2)16-10-17(20)22-19(18(16)23)24-11-14-5-7-15(21)8-6-14/h1,5-8,10H,9,11H2,2-3H3.
What are the key properties of 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine?
5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine has a molecular weight of 342.80 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-prop-2-ynylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 11609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).