2-[bis(1H-indol-3-yl)methyl]-6-bromophenol

C23H17BrN2O — CID 163196463

IUPAC2-[bis(1H-indol-3-yl)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C23H17BrN2O/c24-19-9-5-8-16(23(19)27)22(17-12-25-20-10-3-1-6-14(17)20)18-13-26-21-11-4-2-7-15(18)21/h1-13,22,25-27H
InChIKeyWCNNKLPTJGOEQP-UHFFFAOYSA-N
MW417.31 g/mol
LogP6.30
Rot. Bonds3

About 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol

2-[bis(1H-indol-3-yl)methyl]-6-bromophenol (PubChem CID 163196463) has the molecular formula C23H17BrN2O and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol.

Molecular Properties

Compound Name2-[bis(1H-indol-3-yl)methyl]-6-bromophenol
PubChem CID163196463
Molecular FormulaC23H17BrN2O
Molecular Weight417.31 g/mol
Exact Mass416.05
IUPAC Name2-[bis(1H-indol-3-yl)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C23H17BrN2O/c24-19-9-5-8-16(23(19)27)22(17-12-25-20-10-3-1-6-14(17)20)18-13-26-21-11-4-2-7-15(18)21/h1-13,22,25-27H
InChIKeyWCNNKLPTJGOEQP-UHFFFAOYSA-N
XLogP6.30
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol?
The IUPAC name of 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol (CID 163196463) is 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol.
What is the SMILES notation for 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol?
The canonical SMILES for 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol is Oc1c(Br)cccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol?
The InChIKey is WCNNKLPTJGOEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O/c24-19-9-5-8-16(23(19)27)22(17-12-25-20-10-3-1-6-14(17)20)18-13-26-21-11-4-2-7-15(18)21/h1-13,22,25-27H.
What are the key properties of 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol?
2-[bis(1H-indol-3-yl)methyl]-6-bromophenol has a molecular weight of 417.31 g/mol, XLogP of 6.30, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1H-indol-3-yl)methyl]-6-bromophenol is sourced from PubChem (CID 163196463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).