3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile

C28H20BrN3O — CID 22260959

IUPAC3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile
SMILESCOc1cc2c(cc1C#N)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20BrN3O/c1-33-26-18-25-24(17-20(26)19-30)27(29)31-32(25)28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,1H3
InChIKeyMMXMTGKYHNUYNY-UHFFFAOYSA-N
MW494.39 g/mol
LogP6.52
Rot. Bonds5

About 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile

3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile (PubChem CID 22260959) has the molecular formula C28H20BrN3O and a molecular weight of 494.39 g/mol. Its IUPAC name is 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile
PubChem CID22260959
Molecular FormulaC28H20BrN3O
Molecular Weight494.39 g/mol
Exact Mass493.08
IUPAC Name3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile
SMILESCOc1cc2c(cc1C#N)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20BrN3O/c1-33-26-18-25-24(17-20(26)19-30)27(29)31-32(25)28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,1H3
InChIKeyMMXMTGKYHNUYNY-UHFFFAOYSA-N
XLogP6.52
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-3-(3-fluoro-phenyl)-4-methoxy-1-trityl-1H-indazole
CID 22260730
5-Bromo-3-(3-fluorophenyl)-6-methoxy-1-tritylindazole
CID 22260940
5-Bromo-1-(4-fluoro-3-methoxyphenyl)indazole-3-carbonitrile
CID 163233811
6-Methoxy-3-(4-methoxyphenyl)-1-phenylindazole
CID 71561020
6-Methoxy-1,3-diphenylindazole
CID 71561024
6-Methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile
CID 22260653
3-(4-methoxyphenyl)-1-perhydro-2H-pyran-2-yl-1H-indazole-5-carbonitrile
CID 22479756
3-(2-methoxyphenyl)-1-perhydro-2H-pyran-2-yl-1H-indazole-5-carbonitrile
CID 22480142
3-vinyl-4-methoxy-1-trityl-1H-indazole-5-carbonitrile
CID 23070127
3-Bromo-4-methoxy-1-tritylindazole-5-carbonitrile
CID 23070212
3-Iodo-4-methoxy-1-tritylindazole-5-carbonitrile
CID 23070242
3-Benzyl-6-methoxy-2-phenylindazole
CID 25218036

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile?
The IUPAC name of 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile (CID 22260959) is 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile is COc1cc2c(cc1C#N)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile?
The InChIKey is MMXMTGKYHNUYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O/c1-33-26-18-25-24(17-20(26)19-30)27(29)31-32(25)28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,1H3.
What are the key properties of 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile?
3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile has a molecular weight of 494.39 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-1-tritylindazole-5-carbonitrile is sourced from PubChem (CID 22260959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).