5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one

C24H22BrNO3 — CID 2896019

IUPAC5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
SMILESCCN1C(=O)C(c2ccc(O)c(C)c2)(c2ccc(O)c(C)c2)c2cc(Br)ccc21
InChIInChI=1S/C24H22BrNO3/c1-4-26-20-8-7-18(25)13-19(20)24(23(26)29,16-5-9-21(27)14(2)11-16)17-6-10-22(28)15(3)12-17/h5-13,27-28H,4H2,1-3H3
InChIKeyZWBTXMHNGNWQMY-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.18
Rot. Bonds3

About 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one

5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one (PubChem CID 2896019) has the molecular formula C24H22BrNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
PubChem CID2896019
Molecular FormulaC24H22BrNO3
Molecular Weight452.35 g/mol
Exact Mass451.08
IUPAC Name5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
SMILESCCN1C(=O)C(c2ccc(O)c(C)c2)(c2ccc(O)c(C)c2)c2cc(Br)ccc21
InChIInChI=1S/C24H22BrNO3/c1-4-26-20-8-7-18(25)13-19(20)24(23(26)29,16-5-9-21(27)14(2)11-16)17-6-10-22(28)15(3)12-17/h5-13,27-28H,4H2,1-3H3
InChIKeyZWBTXMHNGNWQMY-UHFFFAOYSA-N
XLogP5.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
The IUPAC name of 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one (CID 2896019) is 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one.
What is the SMILES notation for 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
The canonical SMILES for 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one is CCN1C(=O)C(c2ccc(O)c(C)c2)(c2ccc(O)c(C)c2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
The InChIKey is ZWBTXMHNGNWQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3/c1-4-26-20-8-7-18(25)13-19(20)24(23(26)29,16-5-9-21(27)14(2)11-16)17-6-10-22(28)15(3)12-17/h5-13,27-28H,4H2,1-3H3.
What are the key properties of 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one?
5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one has a molecular weight of 452.35 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one is sourced from PubChem (CID 2896019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).