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

C23H16Br2N2O — CID 73346255

IUPAC4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol
SMILESOc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H16Br2N2O/c24-14-3-7-21-17(9-14)19(11-26-21)23(13-1-5-16(28)6-2-13)20-12-27-22-8-4-15(25)10-18(20)22/h1-12,23,26-28H
InChIKeyAKBSAYPEOWUCTB-UHFFFAOYSA-N
MW496.20 g/mol
LogP7.06
Rot. Bonds3

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

4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol (PubChem CID 73346255) has the molecular formula C23H16Br2N2O and a molecular weight of 496.20 g/mol. Its IUPAC name is 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol.

Molecular Properties

Compound Name4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol
PubChem CID73346255
Molecular FormulaC23H16Br2N2O
Molecular Weight496.20 g/mol
Exact Mass493.96
IUPAC Name4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol
SMILESOc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H16Br2N2O/c24-14-3-7-21-17(9-14)19(11-26-21)23(13-1-5-16(28)6-2-13)20-12-27-22-8-4-15(25)10-18(20)22/h1-12,23,26-28H
InChIKeyAKBSAYPEOWUCTB-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 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
The IUPAC name of 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol (CID 73346255) is 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol.
What is the SMILES notation for 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
The canonical SMILES for 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol is Oc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
The InChIKey is AKBSAYPEOWUCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N2O/c24-14-3-7-21-17(9-14)19(11-26-21)23(13-1-5-16(28)6-2-13)20-12-27-22-8-4-15(25)10-18(20)22/h1-12,23,26-28H.
What are the key properties of 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol?
4-[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 4-[bis(5-bromo-1H-indol-3-yl)methyl]phenol is sourced from PubChem (CID 73346255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).