1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one

C23H18BrNO3 — CID 2924811

IUPAC1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C23H18BrNO3/c24-18-11-12-20-19(13-18)23(28,14-21(26)17-9-5-2-6-10-17)22(27)25(20)15-16-7-3-1-4-8-16/h1-13,28H,14-15H2
InChIKeyKJQTWHXDZNGJHB-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.46
Rot. Bonds5

About 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one

1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one (PubChem CID 2924811) has the molecular formula C23H18BrNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one
PubChem CID2924811
Molecular FormulaC23H18BrNO3
Molecular Weight436.31 g/mol
Exact Mass435.05
IUPAC Name1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C23H18BrNO3/c24-18-11-12-20-19(13-18)23(28,14-21(26)17-9-5-2-6-10-17)22(27)25(20)15-16-7-3-1-4-8-16/h1-13,28H,14-15H2
InChIKeyKJQTWHXDZNGJHB-UHFFFAOYSA-N
XLogP4.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one?
The IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one (CID 2924811) is 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one.
What is the SMILES notation for 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one?
The canonical SMILES for 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one is O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1.
What is the InChIKey of 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one?
The InChIKey is KJQTWHXDZNGJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3/c24-18-11-12-20-19(13-18)23(28,14-21(26)17-9-5-2-6-10-17)22(27)25(20)15-16-7-3-1-4-8-16/h1-13,28H,14-15H2.
What are the key properties of 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one?
1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one has a molecular weight of 436.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-hydroxy-3-phenacylindol-2-one is sourced from PubChem (CID 2924811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).