4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol

C24H18Br2N2O2 — CID 11953749

IUPAC4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)ccc1O
InChIInChI=1S/C24H18Br2N2O2/c1-30-23-8-13(2-7-22(23)29)24(18-11-27-20-5-3-14(25)9-16(18)20)19-12-28-21-6-4-15(26)10-17(19)21/h2-12,24,27-29H,1H3
InChIKeyZFXSMNBVJSKGKL-UHFFFAOYSA-N
MW526.23 g/mol
LogP7.07
Rot. Bonds4

About 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol

4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol (PubChem CID 11953749) has the molecular formula C24H18Br2N2O2 and a molecular weight of 526.23 g/mol. Its IUPAC name is 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol
PubChem CID11953749
Molecular FormulaC24H18Br2N2O2
Molecular Weight526.23 g/mol
Exact Mass523.97
IUPAC Name4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)ccc1O
InChIInChI=1S/C24H18Br2N2O2/c1-30-23-8-13(2-7-22(23)29)24(18-11-27-20-5-3-14(25)9-16(18)20)19-12-28-21-6-4-15(26)10-17(19)21/h2-12,24,27-29H,1H3
InChIKeyZFXSMNBVJSKGKL-UHFFFAOYSA-N
XLogP7.07
TPSA61.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.23
LogP ≤ 57.07
H-Bond Donors ≤ 53
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]-2-methoxyphenol?
The IUPAC name of 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol (CID 11953749) is 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol is COc1cc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)ccc1O.
What is the InChIKey of 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol?
The InChIKey is ZFXSMNBVJSKGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N2O2/c1-30-23-8-13(2-7-22(23)29)24(18-11-27-20-5-3-14(25)9-16(18)20)19-12-28-21-6-4-15(26)10-17(19)21/h2-12,24,27-29H,1H3.
What are the key properties of 4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol?
4-[bis(5-bromo-1H-indol-3-yl)methyl]-2-methoxyphenol has a molecular weight of 526.23 g/mol, XLogP of 7.07, 4 rotatable bonds, 3 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]-2-methoxyphenol is sourced from PubChem (CID 11953749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).