3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole

C26H20BrN3O — CID 168868181

IUPAC3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole
SMILESCn1nc(-c2cccnc2OC(c2ccccc2)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C26H20BrN3O/c1-30-23-17-20(27)14-15-21(23)24(29-30)22-13-8-16-28-26(22)31-25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-17,25H,1H3
InChIKeyLVFXTTVYZKXLPK-UHFFFAOYSA-N
MW470.37 g/mol
LogP6.57
Rot. Bonds5

About 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole

3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole (PubChem CID 168868181) has the molecular formula C26H20BrN3O and a molecular weight of 470.37 g/mol. Its IUPAC name is 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole.

Molecular Properties

Compound Name3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole
PubChem CID168868181
Molecular FormulaC26H20BrN3O
Molecular Weight470.37 g/mol
Exact Mass469.08
IUPAC Name3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole
SMILESCn1nc(-c2cccnc2OC(c2ccccc2)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C26H20BrN3O/c1-30-23-17-20(27)14-15-21(23)24(29-30)22-13-8-16-28-26(22)31-25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-17,25H,1H3
InChIKeyLVFXTTVYZKXLPK-UHFFFAOYSA-N
XLogP6.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole?
The IUPAC name of 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole (CID 168868181) is 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole.
What is the SMILES notation for 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole?
The canonical SMILES for 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole is Cn1nc(-c2cccnc2OC(c2ccccc2)c2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole?
The InChIKey is LVFXTTVYZKXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O/c1-30-23-17-20(27)14-15-21(23)24(29-30)22-13-8-16-28-26(22)31-25(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-17,25H,1H3.
What are the key properties of 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole?
3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole has a molecular weight of 470.37 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzhydryloxy-3-pyridinyl)-6-bromo-1-methylindazole is sourced from PubChem (CID 168868181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).