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

C18H16FNO4 — CID 4620548

IUPAC2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3c(F)cccc3c2CC(=O)O)cc1OC
InChIInChI=1S/C18H16FNO4/c1-23-14-7-6-10(8-15(14)24-2)17-12(9-16(21)22)11-4-3-5-13(19)18(11)20-17/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyVXEWXEHENAYOKC-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.62
Rot. Bonds5

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

2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid (PubChem CID 4620548) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
PubChem CID4620548
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3c(F)cccc3c2CC(=O)O)cc1OC
InChIInChI=1S/C18H16FNO4/c1-23-14-7-6-10(8-15(14)24-2)17-12(9-16(21)22)11-4-3-5-13(19)18(11)20-17/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyVXEWXEHENAYOKC-UHFFFAOYSA-N
XLogP3.62
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.62
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-(2,5-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4021038
2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4690514
2-[7-fluoro-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5030612
2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3963041
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-(3,4-diethoxyphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3258006
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
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid (CID 4620548) is 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid is COc1ccc(-c2[nH]c3c(F)cccc3c2CC(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
The InChIKey is VXEWXEHENAYOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-23-14-7-6-10(8-15(14)24-2)17-12(9-16(21)22)11-4-3-5-13(19)18(11)20-17/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid?
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid has a molecular weight of 329.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4620548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).