2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid

C17H13F2NO3 — CID 4667197

IUPAC2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(-c3ccc(F)cc3F)c(CC(=O)O)c2c1
InChIInChI=1S/C17H13F2NO3/c1-23-10-3-5-15-12(7-10)13(8-16(21)22)17(20-15)11-4-2-9(18)6-14(11)19/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyVRZJNLKCFOQHRY-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.75
Rot. Bonds4

About 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid

2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid (PubChem CID 4667197) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
PubChem CID4667197
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(-c3ccc(F)cc3F)c(CC(=O)O)c2c1
InChIInChI=1S/C17H13F2NO3/c1-23-10-3-5-15-12(7-10)13(8-16(21)22)17(20-15)11-4-2-9(18)6-14(11)19/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyVRZJNLKCFOQHRY-UHFFFAOYSA-N
XLogP3.75
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-butoxy-2-(2,4-difluorophenyl)-1H-indol-3-yl]acetic acid
CID 5105644
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[2-(2,5-dimethylphenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 3579332
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
2-[5-ethoxy-2-(2-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 4213558
2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 4588074
2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5132997
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
2-[2-(2,4-difluorophenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 5123254
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[2-(2,5-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4021038
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid (CID 4667197) is 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid is COc1ccc2[nH]c(-c3ccc(F)cc3F)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
The InChIKey is VRZJNLKCFOQHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c1-23-10-3-5-15-12(7-10)13(8-16(21)22)17(20-15)11-4-2-9(18)6-14(11)19/h2-7,20H,8H2,1H3,(H,21,22).
What are the key properties of 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid?
2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid has a molecular weight of 317.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4667197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).