5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one

C24H20BrNO3 — CID 4215272

IUPAC5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C24H20BrNO3/c25-19-11-12-21-20(15-19)24(29,16-22(27)18-9-5-2-6-10-18)23(28)26(21)14-13-17-7-3-1-4-8-17/h1-12,15,29H,13-14,16H2
InChIKeyGZXYRBWTHYCIJA-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.50
Rot. Bonds6

About 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one

5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one (PubChem CID 4215272) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one
PubChem CID4215272
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Name5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C24H20BrNO3/c25-19-11-12-21-20(15-19)24(29,16-22(27)18-9-5-2-6-10-18)23(28)26(21)14-13-17-7-3-1-4-8-17/h1-12,15,29H,13-14,16H2
InChIKeyGZXYRBWTHYCIJA-UHFFFAOYSA-N
XLogP4.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one (CID 4215272) is 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one is O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1.
What is the InChIKey of 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one?
The InChIKey is GZXYRBWTHYCIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO3/c25-19-11-12-21-20(15-19)24(29,16-22(27)18-9-5-2-6-10-18)23(28)26(21)14-13-17-7-3-1-4-8-17/h1-12,15,29H,13-14,16H2.
What are the key properties of 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one?
5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one has a molecular weight of 450.33 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-phenacyl-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 4215272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).