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

C26H25NO4 — CID 3948737

IUPAC2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C26H25NO4/c1-2-3-14-30-20-12-13-24-22(16-20)23(17-25(28)29)26(27-24)18-8-7-11-21(15-18)31-19-9-5-4-6-10-19/h4-13,15-16,27H,2-3,14,17H2,1H3,(H,28,29)
InChIKeyULNFGCMOWNSTLR-UHFFFAOYSA-N
MW415.49 g/mol
LogP6.43
Rot. Bonds9

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

2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3948737) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3948737
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCCCOc1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(CC(=O)O)c2c1
InChIInChI=1S/C26H25NO4/c1-2-3-14-30-20-12-13-24-22(16-20)23(17-25(28)29)26(27-24)18-8-7-11-21(15-18)31-19-9-5-4-6-10-19/h4-13,15-16,27H,2-3,14,17H2,1H3,(H,28,29)
InChIKeyULNFGCMOWNSTLR-UHFFFAOYSA-N
XLogP6.43
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.43
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-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 3537629
2-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid
CID 5105644
2-[7-fluoro-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5030612
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576

Frequently Asked Questions

What is the IUPAC name of 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid (CID 3948737) is 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid is CCCCOc1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is ULNFGCMOWNSTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-2-3-14-30-20-12-13-24-22(16-20)23(17-25(28)29)26(27-24)18-8-7-11-21(15-18)31-19-9-5-4-6-10-19/h4-13,15-16,27H,2-3,14,17H2,1H3,(H,28,29).
What are the key properties of 2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 6.43, 9 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-phenoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3948737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).