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

C21H22BrNO5 — CID 40873799

IUPAC(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)cc2OC)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrNO5/c1-4-9-23-17-8-5-13(22)10-16(17)21(26,20(23)25)12-18(24)15-7-6-14(27-2)11-19(15)28-3/h5-8,10-11,26H,4,9,12H2,1-3H3/t21-/m1/s1
InChIKeyYIHJTZSDKPUKON-OAQYLSRUSA-N
MW448.31 g/mol
LogP3.68
Rot. Bonds7

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

(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one (PubChem CID 40873799) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
PubChem CID40873799
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)cc2OC)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrNO5/c1-4-9-23-17-8-5-13(22)10-16(17)21(26,20(23)25)12-18(24)15-7-6-14(27-2)11-19(15)28-3/h5-8,10-11,26H,4,9,12H2,1-3H3/t21-/m1/s1
InChIKeyYIHJTZSDKPUKON-OAQYLSRUSA-N
XLogP3.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138573
(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 40874742
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 5235892
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3R)-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40875569
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3797721
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 3811761

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one (CID 40873799) is (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one is CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)cc2OC)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The InChIKey is YIHJTZSDKPUKON-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-4-9-23-17-8-5-13(22)10-16(17)21(26,20(23)25)12-18(24)15-7-6-14(27-2)11-19(15)28-3/h5-8,10-11,26H,4,9,12H2,1-3H3/t21-/m1/s1.
What are the key properties of (3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one has a molecular weight of 448.31 g/mol, XLogP of 3.68, 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-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one is sourced from PubChem (CID 40873799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).