2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid

C25H22FNO4 — CID 4690514

IUPAC2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3c(F)cccc3c2CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H22FNO4/c1-2-30-22-13-17(11-12-21(22)31-15-16-7-4-3-5-8-16)24-19(14-23(28)29)18-9-6-10-20(26)25(18)27-24/h3-13,27H,2,14-15H2,1H3,(H,28,29)
InChIKeyPLKUUFVJAXHDNM-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.58
Rot. Bonds8

About 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid

2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid (PubChem CID 4690514) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
PubChem CID4690514
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
SMILESCCOc1cc(-c2[nH]c3c(F)cccc3c2CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H22FNO4/c1-2-30-22-13-17(11-12-21(22)31-15-16-7-4-3-5-8-16)24-19(14-23(28)29)18-9-6-10-20(26)25(18)27-24/h3-13,27H,2,14-15H2,1H3,(H,28,29)
InChIKeyPLKUUFVJAXHDNM-UHFFFAOYSA-N
XLogP5.58
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 5236323
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
2-[5-cyclohexyloxy-2-(3-ethoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4551548
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-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3928874
2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3919080
2-[2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 3572668
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 5178420
2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4015261
2-[6-chloro-2-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3375280
2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid (CID 4690514) is 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid is CCOc1cc(-c2[nH]c3c(F)cccc3c2CC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The InChIKey is PLKUUFVJAXHDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-2-30-22-13-17(11-12-21(22)31-15-16-7-4-3-5-8-16)24-19(14-23(28)29)18-9-6-10-20(26)25(18)27-24/h3-13,27H,2,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid has a molecular weight of 419.45 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4690514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).