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

C22H24BrNO4 — CID 4218766

IUPAC2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3cc(Br)ccc3OCC)c(CC(=O)O)c2c1
InChIInChI=1S/C22H24BrNO4/c1-3-5-10-28-15-7-8-19-16(12-15)17(13-21(25)26)22(24-19)18-11-14(23)6-9-20(18)27-4-2/h6-9,11-12,24H,3-5,10,13H2,1-2H3,(H,25,26)
InChIKeyDHUUHYYSKQLDOI-UHFFFAOYSA-N
MW446.34 g/mol
LogP5.80
Rot. Bonds9

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

2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid (PubChem CID 4218766) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
PubChem CID4218766
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3cc(Br)ccc3OCC)c(CC(=O)O)c2c1
InChIInChI=1S/C22H24BrNO4/c1-3-5-10-28-15-7-8-19-16(12-15)17(13-21(25)26)22(24-19)18-11-14(23)6-9-20(18)27-4-2/h6-9,11-12,24H,3-5,10,13H2,1-2H3,(H,25,26)
InChIKeyDHUUHYYSKQLDOI-UHFFFAOYSA-N
XLogP5.80
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid
CID 3309345
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
2-[5-chloro-2-(5-chloro-2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3974335
2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid
CID 5105644
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
CID 3633848
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-[2-(5-bromo-2-methoxyphenyl)-5-cyclohexyloxy-1H-indol-3-yl]acetic acid
CID 3894141
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
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-butoxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid (CID 4218766) is 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid is CCCCOc1ccc2[nH]c(-c3cc(Br)ccc3OCC)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid?
The InChIKey is DHUUHYYSKQLDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-3-5-10-28-15-7-8-19-16(12-15)17(13-21(25)26)22(24-19)18-11-14(23)6-9-20(18)27-4-2/h6-9,11-12,24H,3-5,10,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid?
2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid has a molecular weight of 446.34 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4218766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).