(3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one

C23H18BrNO3 — CID 72697843

IUPAC(3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2cccc(Br)c21)c1ccccc1
InChIInChI=1S/C23H18BrNO3/c24-18-12-7-13-19-21(18)23(28,14-20(26)17-10-5-2-6-11-17)22(27)25(19)15-16-8-3-1-4-9-16/h1-13,28H,14-15H2/t23-/m0/s1
InChIKeyDSVRIENQPSOSKQ-QHCPKHFHSA-N
MW436.31 g/mol
LogP4.46
Rot. Bonds5

About (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one

(3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one (PubChem CID 72697843) has the molecular formula C23H18BrNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one
PubChem CID72697843
Molecular FormulaC23H18BrNO3
Molecular Weight436.31 g/mol
Exact Mass435.05
IUPAC Name(3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2cccc(Br)c21)c1ccccc1
InChIInChI=1S/C23H18BrNO3/c24-18-12-7-13-19-21(18)23(28,14-20(26)17-10-5-2-6-11-17)22(27)25(19)15-16-8-3-1-4-9-16/h1-13,28H,14-15H2/t23-/m0/s1
InChIKeyDSVRIENQPSOSKQ-QHCPKHFHSA-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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Related Compounds

(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one
CID 57379288
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 2210775
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one?
The IUPAC name of (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one (CID 72697843) is (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one.
What is the SMILES notation for (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one?
The canonical SMILES for (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2cccc(Br)c21)c1ccccc1.
What is the InChIKey of (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one?
The InChIKey is DSVRIENQPSOSKQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18BrNO3/c24-18-12-7-13-19-21(18)23(28,14-20(26)17-10-5-2-6-11-17)22(27)25(19)15-16-8-3-1-4-9-16/h1-13,28H,14-15H2/t23-/m0/s1.
What are the key properties of (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one?
(3S)-1-benzyl-4-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 (3S)-1-benzyl-4-bromo-3-hydroxy-3-phenacylindol-2-one is sourced from PubChem (CID 72697843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).