(3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one

C17H14BrNO3 — CID 2362557

IUPAC(3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H14BrNO3/c1-19-14-8-7-12(18)9-13(14)17(22,16(19)21)10-15(20)11-5-3-2-4-6-11/h2-9,22H,10H2,1H3/t17-/m1/s1
InChIKeyXLKQGQRGMAYNHF-QGZVFWFLSA-N
MW360.21 g/mol
LogP2.89
Rot. Bonds3

About (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one

(3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one (PubChem CID 2362557) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one
PubChem CID2362557
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H14BrNO3/c1-19-14-8-7-12(18)9-13(14)17(22,16(19)21)10-15(20)11-5-3-2-4-6-11/h2-9,22H,10H2,1H3/t17-/m1/s1
InChIKeyXLKQGQRGMAYNHF-QGZVFWFLSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one (CID 2362557) is (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one is CN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one?
The InChIKey is XLKQGQRGMAYNHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-19-14-8-7-12(18)9-13(14)17(22,16(19)21)10-15(20)11-5-3-2-4-6-11/h2-9,22H,10H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one?
(3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one has a molecular weight of 360.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-1-methyl-3-phenacylindol-2-one is sourced from PubChem (CID 2362557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).