5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine

C23H20ClFN2O2 — CID 68560730

IUPAC5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine
SMILESCOc1ccc(C2(c3cccc(OCCCF)c3)N=Cc3ncccc32)cc1Cl
InChIInChI=1S/C23H20ClFN2O2/c1-28-22-9-8-17(14-20(22)24)23(19-7-3-11-26-21(19)15-27-23)16-5-2-6-18(13-16)29-12-4-10-25/h2-3,5-9,11,13-15H,4,10,12H2,1H3
InChIKeyDULHHFYEOGNZSI-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.21
Rot. Bonds7

About 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine

5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine (PubChem CID 68560730) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine
PubChem CID68560730
Molecular FormulaC23H20ClFN2O2
Molecular Weight410.88 g/mol
Exact Mass410.12
IUPAC Name5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine
SMILESCOc1ccc(C2(c3cccc(OCCCF)c3)N=Cc3ncccc32)cc1Cl
InChIInChI=1S/C23H20ClFN2O2/c1-28-22-9-8-17(14-20(22)24)23(19-7-3-11-26-21(19)15-27-23)16-5-2-6-18(13-16)29-12-4-10-25/h2-3,5-9,11,13-15H,4,10,12H2,1H3
InChIKeyDULHHFYEOGNZSI-UHFFFAOYSA-N
XLogP5.21
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine?
The IUPAC name of 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine (CID 68560730) is 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine?
The canonical SMILES for 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine is COc1ccc(C2(c3cccc(OCCCF)c3)N=Cc3ncccc32)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine?
The InChIKey is DULHHFYEOGNZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c1-28-22-9-8-17(14-20(22)24)23(19-7-3-11-26-21(19)15-27-23)16-5-2-6-18(13-16)29-12-4-10-25/h2-3,5-9,11,13-15H,4,10,12H2,1H3.
What are the key properties of 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine?
5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine has a molecular weight of 410.88 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyphenyl)-5-[3-(3-fluoropropoxy)phenyl]pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 68560730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).