1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole

C23H21BrN2O2 — CID 118974280

IUPAC1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cc2nn(Cc3ccccc3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C23H21BrN2O2/c1-27-22-11-8-17(13-23(22)28-2)12-20-19-14-18(24)9-10-21(19)26(25-20)15-16-6-4-3-5-7-16/h3-11,13-14H,12,15H2,1-2H3
InChIKeyDAMLQKZZPBHYJH-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.46
Rot. Bonds6

About 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole

1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole (PubChem CID 118974280) has the molecular formula C23H21BrN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole
PubChem CID118974280
Molecular FormulaC23H21BrN2O2
Molecular Weight437.34 g/mol
Exact Mass436.08
IUPAC Name1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cc2nn(Cc3ccccc3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C23H21BrN2O2/c1-27-22-11-8-17(13-23(22)28-2)12-20-19-14-18(24)9-10-21(19)26(25-20)15-16-6-4-3-5-7-16/h3-11,13-14H,12,15H2,1-2H3
InChIKeyDAMLQKZZPBHYJH-UHFFFAOYSA-N
XLogP5.46
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole?
The IUPAC name of 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole (CID 118974280) is 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole.
What is the SMILES notation for 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole?
The canonical SMILES for 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole is COc1ccc(Cc2nn(Cc3ccccc3)c3ccc(Br)cc23)cc1OC.
What is the InChIKey of 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole?
The InChIKey is DAMLQKZZPBHYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2/c1-27-22-11-8-17(13-23(22)28-2)12-20-19-14-18(24)9-10-21(19)26(25-20)15-16-6-4-3-5-7-16/h3-11,13-14H,12,15H2,1-2H3.
What are the key properties of 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole?
1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole has a molecular weight of 437.34 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-[(3,4-dimethoxyphenyl)methyl]indazole is sourced from PubChem (CID 118974280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).