4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole

C16H13Br2NO — CID 116625976

IUPAC4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole
SMILESCOc1ccc(Br)c(Cn2ccc3c(Br)cccc32)c1
InChIInChI=1S/C16H13Br2NO/c1-20-12-5-6-14(17)11(9-12)10-19-8-7-13-15(18)3-2-4-16(13)19/h2-9H,10H2,1H3
InChIKeyHUBQUMQKHKXWNL-UHFFFAOYSA-N
MW395.09 g/mol
LogP5.22
Rot. Bonds3

About 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole

4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole (PubChem CID 116625976) has the molecular formula C16H13Br2NO and a molecular weight of 395.09 g/mol. Its IUPAC name is 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole.

Molecular Properties

Compound Name4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole
PubChem CID116625976
Molecular FormulaC16H13Br2NO
Molecular Weight395.09 g/mol
Exact Mass392.94
IUPAC Name4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole
SMILESCOc1ccc(Br)c(Cn2ccc3c(Br)cccc32)c1
InChIInChI=1S/C16H13Br2NO/c1-20-12-5-6-14(17)11(9-12)10-19-8-7-13-15(18)3-2-4-16(13)19/h2-9H,10H2,1H3
InChIKeyHUBQUMQKHKXWNL-UHFFFAOYSA-N
XLogP5.22
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.09
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-4-fluoroindole
CID 82792935
1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dichloroindole
CID 103428250
4-bromo-1-[(2-methoxyphenyl)methyl]indole
CID 116626014
1-[(2-bromo-5-methoxyphenyl)methyl]-5-methylindole
CID 116622881
1-[(2-bromo-5-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 65327229
1-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxyindole
CID 102879188
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
2-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406254
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propylimidazol-2-one
CID 80582220
4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole
CID 166905837
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414492
4-bromo-1-[(3-chlorophenyl)methyl]indole
CID 116626137

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole?
The IUPAC name of 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole (CID 116625976) is 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole.
What is the SMILES notation for 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole?
The canonical SMILES for 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole is COc1ccc(Br)c(Cn2ccc3c(Br)cccc32)c1.
What is the InChIKey of 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole?
The InChIKey is HUBQUMQKHKXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO/c1-20-12-5-6-14(17)11(9-12)10-19-8-7-13-15(18)3-2-4-16(13)19/h2-9H,10H2,1H3.
What are the key properties of 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole?
4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole has a molecular weight of 395.09 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole is sourced from PubChem (CID 116625976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).