2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid

C22H24BrNO3 — CID 3309345

IUPAC2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(Br)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CC(=O)O
InChIInChI=1S/C22H24BrNO3/c1-5-27-19-9-7-14(23)11-17(19)21-16(12-20(25)26)15-10-13(22(2,3)4)6-8-18(15)24-21/h6-11,24H,5,12H2,1-4H3,(H,25,26)
InChIKeyCOAOMMBFGIWQGM-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.92
Rot. Bonds5

About 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid

2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid (PubChem CID 3309345) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid
PubChem CID3309345
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid
SMILESCCOc1ccc(Br)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CC(=O)O
InChIInChI=1S/C22H24BrNO3/c1-5-27-19-9-7-14(23)11-17(19)21-16(12-20(25)26)15-10-13(22(2,3)4)6-8-18(15)24-21/h6-11,24H,5,12H2,1-4H3,(H,25,26)
InChIKeyCOAOMMBFGIWQGM-UHFFFAOYSA-N
XLogP5.92
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
CID 4218766
2-[5-chloro-2-(5-chloro-2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3974335
2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
CID 3633848
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5236278
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
2-[2-(5-bromo-2-methoxyphenyl)-5-cyclohexyloxy-1H-indol-3-yl]acetic acid
CID 3894141
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[5-ethoxy-2-(2-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 4213558

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid (CID 3309345) is 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid is CCOc1ccc(Br)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1CC(=O)O.
What is the InChIKey of 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid?
The InChIKey is COAOMMBFGIWQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-5-27-19-9-7-14(23)11-17(19)21-16(12-20(25)26)15-10-13(22(2,3)4)6-8-18(15)24-21/h6-11,24H,5,12H2,1-4H3,(H,25,26).
What are the key properties of 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid?
2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid has a molecular weight of 430.34 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3309345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).