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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Related Compounds

2-(3-benzyl-1H-indol-2-yl)phenol
CID 142650095
3-benzyl-2-[3-bromo-2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-1H-indole-5-carboximidamide
CID 135995982
3-benzyl-2-chloro-1H-indole
CID 12605517
N-benzyl-2-[2-(2-bromophenyl)-1H-indol-3-yl]acetamide
CID 142736218
4-[(2-methyl-1H-indol-3-yl)methyl]phenol
CID 21239687
2-(3,5-dibromo-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 135579414
(2-benzyl-1H-indol-3-yl)methanol
CID 129187349
3-benzyl-2-thiophen-2-yl-1H-indole
CID 11087509
3-benzyl-1H-indole-2-carboxamide
CID 70180298
1-[4-(3-benzyl-1H-indol-2-yl)phenyl]ethanone
CID 101026071
5-(3-benzyl-1H-indol-2-yl)-3-pyridin-4-yl-1H-pyridazin-6-one
CID 135961837
2-benzyl-3-ethyl-1H-indole
CID 13115106

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).