butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate

C24H26BrNO5 — CID 41290460

IUPACbutyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21
InChIInChI=1S/C24H26BrNO5/c1-4-5-10-31-22(28)14-26-20-9-7-17(25)12-19(20)24(30,23(26)29)13-21(27)18-8-6-15(2)11-16(18)3/h6-9,11-12,30H,4-5,10,13-14H2,1-3H3/t24-/m1/s1
InChIKeyWTAUNJDOZZJNEE-XMMPIXPASA-N
MW488.38 g/mol
LogP4.22
Rot. Bonds8

About butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate

butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (PubChem CID 41290460) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
PubChem CID41290460
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Namebutyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21
InChIInChI=1S/C24H26BrNO5/c1-4-5-10-31-22(28)14-26-20-9-7-17(25)12-19(20)24(30,23(26)29)13-21(27)18-8-6-15(2)11-16(18)3/h6-9,11-12,30H,4-5,10,13-14H2,1-3H3/t24-/m1/s1
InChIKeyWTAUNJDOZZJNEE-XMMPIXPASA-N
XLogP4.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1300345
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 41145196
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 5309295
methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1079356
2-[(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 1289823
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138573
5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 17077739
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 40873799
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3262825
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The IUPAC name of butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate (CID 41290460) is butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate.
What is the SMILES notation for butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The canonical SMILES for butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is CCCCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21.
What is the InChIKey of butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
The InChIKey is WTAUNJDOZZJNEE-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-4-5-10-31-22(28)14-26-20-9-7-17(25)12-19(20)24(30,23(26)29)13-21(27)18-8-6-15(2)11-16(18)3/h6-9,11-12,30H,4-5,10,13-14H2,1-3H3/t24-/m1/s1.
What are the key properties of butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate?
butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate has a molecular weight of 488.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 41290460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).