(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one

C21H20BrNO5 — CID 1302429

IUPAC(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21
InChIInChI=1S/C21H20BrNO5/c1-4-9-23-16-7-6-14(22)11-15(16)21(26,20(23)25)12-17(24)13-5-8-18(27-2)19(10-13)28-3/h4-8,10-11,26H,1,9,12H2,2-3H3/t21-/m1/s1
InChIKeyBGJXBYNCXRQKCK-OAQYLSRUSA-N
MW446.30 g/mol
LogP3.46
Rot. Bonds7

About (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one

(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one (PubChem CID 1302429) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
PubChem CID1302429
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21
InChIInChI=1S/C21H20BrNO5/c1-4-9-23-16-7-6-14(22)11-15(16)21(26,20(23)25)12-17(24)13-5-8-18(27-2)19(10-13)28-3/h4-8,10-11,26H,1,9,12H2,2-3H3/t21-/m1/s1
InChIKeyBGJXBYNCXRQKCK-OAQYLSRUSA-N
XLogP3.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938115
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
(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
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-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 7316061
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 4905991
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one (CID 1302429) is (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The InChIKey is BGJXBYNCXRQKCK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-4-9-23-16-7-6-14(22)11-15(16)21(26,20(23)25)12-17(24)13-5-8-18(27-2)19(10-13)28-3/h4-8,10-11,26H,1,9,12H2,2-3H3/t21-/m1/s1.
What are the key properties of (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one has a molecular weight of 446.30 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one is sourced from PubChem (CID 1302429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).