3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol

C23H16Br2N2O — CID 73356900

IUPAC3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol
SMILESOc1cccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C23H16Br2N2O/c24-14-4-6-21-17(9-14)19(11-26-21)23(13-2-1-3-16(28)8-13)20-12-27-22-7-5-15(25)10-18(20)22/h1-12,23,26-28H
InChIKeyFGLJUTUOWQVOHV-UHFFFAOYSA-N
MW496.20 g/mol
LogP7.06
Rot. Bonds3

About 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol

3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol (PubChem CID 73356900) has the molecular formula C23H16Br2N2O and a molecular weight of 496.20 g/mol. Its IUPAC name is 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol.

Molecular Properties

Compound Name3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol
PubChem CID73356900
Molecular FormulaC23H16Br2N2O
Molecular Weight496.20 g/mol
Exact Mass493.96
IUPAC Name3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol
SMILESOc1cccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C23H16Br2N2O/c24-14-4-6-21-17(9-14)19(11-26-21)23(13-2-1-3-16(28)8-13)20-12-27-22-7-5-15(25)10-18(20)22/h1-12,23,26-28H
InChIKeyFGLJUTUOWQVOHV-UHFFFAOYSA-N
XLogP7.06
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.20
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
The IUPAC name of 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol (CID 73356900) is 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol.
What is the SMILES notation for 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
The canonical SMILES for 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol is Oc1cccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1.
What is the InChIKey of 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
The InChIKey is FGLJUTUOWQVOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N2O/c24-14-4-6-21-17(9-14)19(11-26-21)23(13-2-1-3-16(28)8-13)20-12-27-22-7-5-15(25)10-18(20)22/h1-12,23,26-28H.
What are the key properties of 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol has a molecular weight of 496.20 g/mol, XLogP of 7.06, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(5-bromo-1H-indol-3-yl)methyl]phenol is sourced from PubChem (CID 73356900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).