(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one

C19H16BrNO3 — CID 1075401

IUPAC(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO3/c1-2-10-21-16-9-8-14(20)11-15(16)19(24,18(21)23)12-17(22)13-6-4-3-5-7-13/h2-9,11,24H,1,10,12H2/t19-/m0/s1
InChIKeyVEVPQYNODQMPCH-IBGZPJMESA-N
MW386.25 g/mol
LogP3.44
Rot. Bonds5

About (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one

(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one (PubChem CID 1075401) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
PubChem CID1075401
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO3/c1-2-10-21-16-9-8-14(20)11-15(16)19(24,18(21)23)12-17(22)13-6-4-3-5-7-13/h2-9,11,24H,1,10,12H2/t19-/m0/s1
InChIKeyVEVPQYNODQMPCH-IBGZPJMESA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 2057215
(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 7316061
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1302429
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 1255720
5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2968147
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
5-bromo-3-hydroxy-3-phenacyl-1-(piperidin-1-ylmethyl)indol-2-one
CID 134119581
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one (CID 1075401) is (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one?
The InChIKey is VEVPQYNODQMPCH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-2-10-21-16-9-8-14(20)11-15(16)19(24,18(21)23)12-17(22)13-6-4-3-5-7-13/h2-9,11,24H,1,10,12H2/t19-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one?
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one has a molecular weight of 386.25 g/mol, XLogP of 3.44, 5 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-3-phenacyl-1-prop-2-enylindol-2-one is sourced from PubChem (CID 1075401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).