3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid

C22H26FNO3 — CID 58566390

IUPAC3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2NC(C)(C)C3)c1C
InChIInChI=1S/C22H26FNO3/c1-13-14(2)19(7-5-15(13)6-8-20(25)26)27-12-17-10-18(23)9-16-11-22(3,4)24-21(16)17/h5,7,9-10,24H,6,8,11-12H2,1-4H3,(H,25,26)
InChIKeySMHDCHLWIUNFTE-UHFFFAOYSA-N
MW371.45 g/mol
LogP4.79
Rot. Bonds6

About 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 58566390) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID58566390
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2NC(C)(C)C3)c1C
InChIInChI=1S/C22H26FNO3/c1-13-14(2)19(7-5-15(13)6-8-20(25)26)27-12-17-10-18(23)9-16-11-22(3,4)24-21(16)17/h5,7,9-10,24H,6,8,11-12H2,1-4H3,(H,25,26)
InChIKeySMHDCHLWIUNFTE-UHFFFAOYSA-N
XLogP4.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (CID 58566390) is 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2NC(C)(C)C3)c1C.
What is the InChIKey of 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is SMHDCHLWIUNFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-13-14(2)19(7-5-15(13)6-8-20(25)26)27-12-17-10-18(23)9-16-11-22(3,4)24-21(16)17/h5,7,9-10,24H,6,8,11-12H2,1-4H3,(H,25,26).
What are the key properties of 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 371.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 58566390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).