4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol

C23H16Br2N2O2 — CID 86276283

IUPAC4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(O)c1
InChIInChI=1S/C23H16Br2N2O2/c24-12-1-5-20-16(7-12)18(10-26-20)23(15-4-3-14(28)9-22(15)29)19-11-27-21-6-2-13(25)8-17(19)21/h1-11,23,26-29H
InChIKeyGZDKFJISBISDKY-UHFFFAOYSA-N
MW512.20 g/mol
LogP6.77
Rot. Bonds3

About 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol

4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol (PubChem CID 86276283) has the molecular formula C23H16Br2N2O2 and a molecular weight of 512.20 g/mol. Its IUPAC name is 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol
PubChem CID86276283
Molecular FormulaC23H16Br2N2O2
Molecular Weight512.20 g/mol
Exact Mass509.96
IUPAC Name4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(O)c1
InChIInChI=1S/C23H16Br2N2O2/c24-12-1-5-20-16(7-12)18(10-26-20)23(15-4-3-14(28)9-22(15)29)19-11-27-21-6-2-13(25)8-17(19)21/h1-11,23,26-29H
InChIKeyGZDKFJISBISDKY-UHFFFAOYSA-N
XLogP6.77
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol (CID 86276283) is 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol is Oc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(O)c1.
What is the InChIKey of 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol?
The InChIKey is GZDKFJISBISDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N2O2/c24-12-1-5-20-16(7-12)18(10-26-20)23(15-4-3-14(28)9-22(15)29)19-11-27-21-6-2-13(25)8-17(19)21/h1-11,23,26-29H.
What are the key properties of 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol?
4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol has a molecular weight of 512.20 g/mol, XLogP of 6.77, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(5-bromo-1H-indol-3-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 86276283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).