(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one

C18H16BrNO3 — CID 7281206

IUPAC(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
SMILESC[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C18H16BrNO3/c1-11(16(21)12-6-4-3-5-7-12)18(23)14-10-13(19)8-9-15(14)20(2)17(18)22/h3-11,23H,1-2H3/t11-,18+/m1/s1
InChIKeyAMULXWJDWNXPOI-ZMZPIMSZSA-N
MW374.23 g/mol
LogP3.13
Rot. Bonds3

About (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one

(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one (PubChem CID 7281206) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
PubChem CID7281206
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
SMILESC[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C18H16BrNO3/c1-11(16(21)12-6-4-3-5-7-12)18(23)14-10-13(19)8-9-15(14)20(2)17(18)22/h3-11,23H,1-2H3/t11-,18+/m1/s1
InChIKeyAMULXWJDWNXPOI-ZMZPIMSZSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one
CID 3611880
(3S)-5-bromo-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 41338870
(3S)-3-hydroxy-1-methyl-3-[(1R)-2-oxo-1,2-diphenylethyl]indol-2-one
CID 12030607
(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
CID 135032610
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[(2R)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281273
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 7394145
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7410847
[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate
CID 102206061

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one (CID 7281206) is (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one is C[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one?
The InChIKey is AMULXWJDWNXPOI-ZMZPIMSZSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-11(16(21)12-6-4-3-5-7-12)18(23)14-10-13(19)8-9-15(14)20(2)17(18)22/h3-11,23H,1-2H3/t11-,18+/m1/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one?
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one has a molecular weight of 374.23 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one is sourced from PubChem (CID 7281206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).