2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol

C21H15Br2NO — CID 142650100

IUPAC2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1-c1[nH]c2ccccc2c1Cc1ccccc1
InChIInChI=1S/C21H15Br2NO/c22-14-11-17(21(25)18(23)12-14)20-16(10-13-6-2-1-3-7-13)15-8-4-5-9-19(15)24-20/h1-9,11-12,24-25H,10H2
InChIKeyIIBUMQSBULHPGQ-UHFFFAOYSA-N
MW457.17 g/mol
LogP6.66
Rot. Bonds3

About 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol

2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol (PubChem CID 142650100) has the molecular formula C21H15Br2NO and a molecular weight of 457.17 g/mol. Its IUPAC name is 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol.

Molecular Properties

Compound Name2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol
PubChem CID142650100
Molecular FormulaC21H15Br2NO
Molecular Weight457.17 g/mol
Exact Mass454.95
IUPAC Name2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1-c1[nH]c2ccccc2c1Cc1ccccc1
InChIInChI=1S/C21H15Br2NO/c22-14-11-17(21(25)18(23)12-14)20-16(10-13-6-2-1-3-7-13)15-8-4-5-9-19(15)24-20/h1-9,11-12,24-25H,10H2
InChIKeyIIBUMQSBULHPGQ-UHFFFAOYSA-N
XLogP6.66
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.17
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol?
The IUPAC name of 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol (CID 142650100) is 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol.
What is the SMILES notation for 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol?
The canonical SMILES for 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol is Oc1c(Br)cc(Br)cc1-c1[nH]c2ccccc2c1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol?
The InChIKey is IIBUMQSBULHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2NO/c22-14-11-17(21(25)18(23)12-14)20-16(10-13-6-2-1-3-7-13)15-8-4-5-9-19(15)24-20/h1-9,11-12,24-25H,10H2.
What are the key properties of 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol?
2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol has a molecular weight of 457.17 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1H-indol-2-yl)-4,6-dibromophenol is sourced from PubChem (CID 142650100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).