2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid

C20H19F2NO3 — CID 5105644

IUPAC2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3ccc(F)cc3F)c(CC(=O)O)c2c1
InChIInChI=1S/C20H19F2NO3/c1-2-3-8-26-13-5-7-18-15(10-13)16(11-19(24)25)20(23-18)14-6-4-12(21)9-17(14)22/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,24,25)
InChIKeyWHPHSWSXDKUTKI-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.92
Rot. Bonds7

About 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid

2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid (PubChem CID 5105644) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid
PubChem CID5105644
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3ccc(F)cc3F)c(CC(=O)O)c2c1
InChIInChI=1S/C20H19F2NO3/c1-2-3-8-26-13-5-7-18-15(10-13)16(11-19(24)25)20(23-18)14-6-4-12(21)9-17(14)22/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,24,25)
InChIKeyWHPHSWSXDKUTKI-UHFFFAOYSA-N
XLogP4.92
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4667197
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
2-[5-ethoxy-2-(2-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 4213558
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
CID 4218766
2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3948737
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
2-[2-(2,4-difluorophenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 5123254
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[5-ethyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 5212090
2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668

Frequently Asked Questions

What is the IUPAC name of 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid (CID 5105644) is 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid is CCCCOc1ccc2[nH]c(-c3ccc(F)cc3F)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is WHPHSWSXDKUTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3/c1-2-3-8-26-13-5-7-18-15(10-13)16(11-19(24)25)20(23-18)14-6-4-12(21)9-17(14)22/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,24,25).
What are the key properties of 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid?
2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 359.37 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5105644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).