1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole

C16H12BrCl2NO — CID 103428250

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole
SMILESCOc1ccc(Br)c(Cn2ccc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C16H12BrCl2NO/c1-21-12-2-3-14(17)10(6-12)9-20-5-4-13-15(19)7-11(18)8-16(13)20/h2-8H,9H2,1H3
InChIKeyXTVRPLJHPFINEI-UHFFFAOYSA-N
MW385.09 g/mol
LogP5.77
Rot. Bonds3

About 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole

1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole (PubChem CID 103428250) has the molecular formula C16H12BrCl2NO and a molecular weight of 385.09 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole
PubChem CID103428250
Molecular FormulaC16H12BrCl2NO
Molecular Weight385.09 g/mol
Exact Mass382.95
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole
SMILESCOc1ccc(Br)c(Cn2ccc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C16H12BrCl2NO/c1-21-12-2-3-14(17)10(6-12)9-20-5-4-13-15(19)7-11(18)8-16(13)20/h2-8H,9H2,1H3
InChIKeyXTVRPLJHPFINEI-UHFFFAOYSA-N
XLogP5.77
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.09
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole
CID 116625976
1-[(2-bromo-5-methoxyphenyl)methyl]-4-fluoroindole
CID 82792935
1-[(2-bromo-5-methoxyphenyl)methyl]-5-methylindole
CID 116622881
[2-[(2-bromo-5-methoxyphenyl)methoxy]-3,5-dichlorophenyl]methanol
CID 65322928
1-[(2-bromo-5-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 65327229
4,6-dichloro-1-[(4-ethylphenyl)methyl]indole
CID 103428167
4,6-dichloro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole
CID 103428306
4,6-dichloro-1-[(2,3-difluorophenyl)methyl]indole
CID 103428267
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propylimidazol-2-one
CID 80582220
2-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406254
4,6-dichloro-1-(2-methylsulfanylethyl)indole
CID 103428339

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole (CID 103428250) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole is COc1ccc(Br)c(Cn2ccc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole?
The InChIKey is XTVRPLJHPFINEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NO/c1-21-12-2-3-14(17)10(6-12)9-20-5-4-13-15(19)7-11(18)8-16(13)20/h2-8H,9H2,1H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole?
1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole has a molecular weight of 385.09 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole is sourced from PubChem (CID 103428250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).