5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate

C29H28BrNO6 — CID 174313941

IUPAC5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate
SMILESCCOC(=O)Cc1cn(CCc2ccccc2)c2ccccc12.Cc1c(C(=O)O)cc(Br)cc1C(=O)O
InChIInChI=1S/C20H21NO2.C9H7BrO4/c1-2-23-20(22)14-17-15-21(19-11-7-6-10-18(17)19)13-12-16-8-4-3-5-9-16;1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h3-11,15H,2,12-14H2,1H3;2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyYZXLFSSWSMCQQB-UHFFFAOYSA-N
MW566.45 g/mol
LogP6.14
Rot. Bonds8

About 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate

5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate (PubChem CID 174313941) has the molecular formula C29H28BrNO6 and a molecular weight of 566.45 g/mol. Its IUPAC name is 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate.

Molecular Properties

Compound Name5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate
PubChem CID174313941
Molecular FormulaC29H28BrNO6
Molecular Weight566.45 g/mol
Exact Mass565.11
IUPAC Name5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate
SMILESCCOC(=O)Cc1cn(CCc2ccccc2)c2ccccc12.Cc1c(C(=O)O)cc(Br)cc1C(=O)O
InChIInChI=1S/C20H21NO2.C9H7BrO4/c1-2-23-20(22)14-17-15-21(19-11-7-6-10-18(17)19)13-12-16-8-4-3-5-9-16;1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h3-11,15H,2,12-14H2,1H3;2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyYZXLFSSWSMCQQB-UHFFFAOYSA-N
XLogP6.14
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
CID 19024740
1-[1-(2-phenylethyl)indol-3-yl]propan-2-amine
CID 66404648
5-bromo-2-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 165416856
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
CID 65067184
2-[1-(3-ethoxypropyl)indol-3-yl]acetic acid
CID 65175428
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 2-[3-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629685
2,4-dimethoxybenzamide;1-(2-phenylethyl)indole-3-carboxylic acid
CID 175255452
ethyl 4-[(1-ethylindol-3-yl)methylamino]butanoate
CID 65072333
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate?
The IUPAC name of 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate (CID 174313941) is 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate.
What is the SMILES notation for 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate?
The canonical SMILES for 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate is CCOC(=O)Cc1cn(CCc2ccccc2)c2ccccc12.Cc1c(C(=O)O)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate?
The InChIKey is YZXLFSSWSMCQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2.C9H7BrO4/c1-2-23-20(22)14-17-15-21(19-11-7-6-10-18(17)19)13-12-16-8-4-3-5-9-16;1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h3-11,15H,2,12-14H2,1H3;2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate?
5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate has a molecular weight of 566.45 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylbenzene-1,3-dicarboxylic acid;ethyl 2-[1-(2-phenylethyl)indol-3-yl]acetate is sourced from PubChem (CID 174313941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).