2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid

C20H21NO3 — CID 4991882

IUPAC2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3ccccc3)c(CC(=O)O)c2c1
InChIInChI=1S/C20H21NO3/c1-2-3-11-24-15-9-10-18-16(12-15)17(13-19(22)23)20(21-18)14-7-5-4-6-8-14/h4-10,12,21H,2-3,11,13H2,1H3,(H,22,23)
InChIKeyDUCLEVGVHIZWDV-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.64
Rot. Bonds7

About 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid

2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid (PubChem CID 4991882) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
PubChem CID4991882
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3ccccc3)c(CC(=O)O)c2c1
InChIInChI=1S/C20H21NO3/c1-2-3-11-24-15-9-10-18-16(12-15)17(13-19(22)23)20(21-18)14-7-5-4-6-8-14/h4-10,12,21H,2-3,11,13H2,1H3,(H,22,23)
InChIKeyDUCLEVGVHIZWDV-UHFFFAOYSA-N
XLogP4.64
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.64
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-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3948737
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid
CID 5105644
2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
CID 4218766
2-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-[5-ethoxy-2-(2-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 4213558
2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 3537629

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid (CID 4991882) is 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid is CCCCOc1ccc2[nH]c(-c3ccccc3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid?
The InChIKey is DUCLEVGVHIZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-3-11-24-15-9-10-18-16(12-15)17(13-19(22)23)20(21-18)14-7-5-4-6-8-14/h4-10,12,21H,2-3,11,13H2,1H3,(H,22,23).
What are the key properties of 2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid?
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid has a molecular weight of 323.39 g/mol, XLogP of 4.64, 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-phenyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 4991882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).