1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one

C16H14BrNO3 — CID 102334862

IUPAC1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccc(Br)cc2C1(O)CO
InChIInChI=1S/C16H14BrNO3/c17-12-6-7-14-13(8-12)16(21,10-19)15(20)18(14)9-11-4-2-1-3-5-11/h1-8,19,21H,9-10H2
InChIKeyIQGBFVXUJKCVGY-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.18
Rot. Bonds3

About 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one

1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one (PubChem CID 102334862) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
PubChem CID102334862
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccc(Br)cc2C1(O)CO
InChIInChI=1S/C16H14BrNO3/c17-12-6-7-14-13(8-12)16(21,10-19)15(20)18(14)9-11-4-2-1-3-5-11/h1-8,19,21H,9-10H2
InChIKeyIQGBFVXUJKCVGY-UHFFFAOYSA-N
XLogP2.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
1-benzyl-5-bromo-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3587004
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4586156
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one?
The IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one (CID 102334862) is 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one.
What is the SMILES notation for 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one?
The canonical SMILES for 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one is O=C1N(Cc2ccccc2)c2ccc(Br)cc2C1(O)CO.
What is the InChIKey of 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one?
The InChIKey is IQGBFVXUJKCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-12-6-7-14-13(8-12)16(21,10-19)15(20)18(14)9-11-4-2-1-3-5-11/h1-8,19,21H,9-10H2.
What are the key properties of 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one?
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one has a molecular weight of 348.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one is sourced from PubChem (CID 102334862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).