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

C22H26FNO3 — CID 160754001

IUPAC2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(OCc2cc(F)cc3c2NC(C)(C)C3)ccc(C(C)C(=O)O)c1C
InChIInChI=1S/C22H26FNO3/c1-12-13(2)19(7-6-18(12)14(3)21(25)26)27-11-16-9-17(23)8-15-10-22(4,5)24-20(15)16/h6-9,14,24H,10-11H2,1-5H3,(H,25,26)
InChIKeyRXEMWCYYQVNPSR-UHFFFAOYSA-N
MW371.45 g/mol
LogP4.96
Rot. Bonds5

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

2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 160754001) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID160754001
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(OCc2cc(F)cc3c2NC(C)(C)C3)ccc(C(C)C(=O)O)c1C
InChIInChI=1S/C22H26FNO3/c1-12-13(2)19(7-6-18(12)14(3)21(25)26)27-11-16-9-17(23)8-15-10-22(4,5)24-20(15)16/h6-9,14,24H,10-11H2,1-5H3,(H,25,26)
InChIKeyRXEMWCYYQVNPSR-UHFFFAOYSA-N
XLogP4.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (CID 160754001) is 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(OCc2cc(F)cc3c2NC(C)(C)C3)ccc(C(C)C(=O)O)c1C.
What is the InChIKey of 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is RXEMWCYYQVNPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-12-13(2)19(7-6-18(12)14(3)21(25)26)27-11-16-9-17(23)8-15-10-22(4,5)24-20(15)16/h6-9,14,24H,10-11H2,1-5H3,(H,25,26).
What are the key properties of 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
2-[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 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 160754001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).