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

C21H22FNO4 — CID 4587028

IUPAC2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C21H22FNO4/c1-3-4-9-27-14-6-7-18-15(11-14)16(12-20(24)25)21(23-18)13-5-8-19(26-2)17(22)10-13/h5-8,10-11,23H,3-4,9,12H2,1-2H3,(H,24,25)
InChIKeyUVVJALUTPKIOND-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.79
Rot. Bonds8

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

2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 4587028) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID4587028
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C21H22FNO4/c1-3-4-9-27-14-6-7-18-15(11-14)16(12-20(24)25)21(23-18)13-5-8-19(26-2)17(22)10-13/h5-8,10-11,23H,3-4,9,12H2,1-2H3,(H,24,25)
InChIKeyUVVJALUTPKIOND-UHFFFAOYSA-N
XLogP4.79
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.79
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-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
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-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3948737
2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
CID 4218766
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(3-ethoxy-4-methoxyphenyl)-5-ethyl-1H-indol-3-yl]acetic acid
CID 4545229
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 5178420
2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3963041

Frequently Asked Questions

What is the IUPAC name of 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid (CID 4587028) is 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid is CCCCOc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is UVVJALUTPKIOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-3-4-9-27-14-6-7-18-15(11-14)16(12-20(24)25)21(23-18)13-5-8-19(26-2)17(22)10-13/h5-8,10-11,23H,3-4,9,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 371.41 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4587028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).