6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole

C21H23BrFN3O2 — CID 138734178

IUPAC6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole
SMILESFc1cc(OCCCOC[C@H]2CCCN2)ccc1-c1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C21H23BrFN3O2/c22-14-4-6-18-20(11-14)25-26-21(18)17-7-5-16(12-19(17)23)28-10-2-9-27-13-15-3-1-8-24-15/h4-7,11-12,15,24H,1-3,8-10,13H2,(H,25,26)/t15-/m1/s1
InChIKeyVGDHQLQHZQEEIC-OAHLLOKOSA-N
MW448.34 g/mol
LogP4.67
Rot. Bonds8

About 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole

6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole (PubChem CID 138734178) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole.

Molecular Properties

Compound Name6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole
PubChem CID138734178
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole
SMILESFc1cc(OCCCOC[C@H]2CCCN2)ccc1-c1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C21H23BrFN3O2/c22-14-4-6-18-20(11-14)25-26-21(18)17-7-5-16(12-19(17)23)28-10-2-9-27-13-15-3-1-8-24-15/h4-7,11-12,15,24H,1-3,8-10,13H2,(H,25,26)/t15-/m1/s1
InChIKeyVGDHQLQHZQEEIC-OAHLLOKOSA-N
XLogP4.67
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.67
H-Bond Donors ≤ 52
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 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole?
The IUPAC name of 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole (CID 138734178) is 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole.
What is the SMILES notation for 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole?
The canonical SMILES for 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole is Fc1cc(OCCCOC[C@H]2CCCN2)ccc1-c1n[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole?
The InChIKey is VGDHQLQHZQEEIC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c22-14-4-6-18-20(11-14)25-26-21(18)17-7-5-16(12-19(17)23)28-10-2-9-27-13-15-3-1-8-24-15/h4-7,11-12,15,24H,1-3,8-10,13H2,(H,25,26)/t15-/m1/s1.
What are the key properties of 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole?
6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole has a molecular weight of 448.34 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-fluoro-4-[3-[[(2R)-pyrrolidin-2-yl]methoxy]propoxy]phenyl]-1H-indazole is sourced from PubChem (CID 138734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).