(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one

C19H16BrNO4 — CID 7316061

IUPAC(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO4/c1-2-9-21-15-8-7-12(20)10-14(15)19(25,18(21)24)11-17(23)13-5-3-4-6-16(13)22/h2-8,10,22,25H,1,9,11H2/t19-/m1/s1
InChIKeyOGCVEGPXJAIUDE-LJQANCHMSA-N
MW402.24 g/mol
LogP3.15
Rot. Bonds5

About (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one

(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one (PubChem CID 7316061) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
PubChem CID7316061
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO4/c1-2-9-21-15-8-7-12(20)10-14(15)19(25,18(21)24)11-17(23)13-5-3-4-6-16(13)22/h2-8,10,22,25H,1,9,11H2/t19-/m1/s1
InChIKeyOGCVEGPXJAIUDE-LJQANCHMSA-N
XLogP3.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 1255720
(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-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2968147
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1302429
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 7280426
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2968130
1-benzyl-5-bromo-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3587004

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one (CID 7316061) is (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The InChIKey is OGCVEGPXJAIUDE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-2-9-21-15-8-7-12(20)10-14(15)19(25,18(21)24)11-17(23)13-5-3-4-6-16(13)22/h2-8,10,22,25H,1,9,11H2/t19-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one has a molecular weight of 402.24 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 7316061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).