3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid

C19H18FNO2 — CID 164622726

IUPAC3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid
SMILESCc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2n1C
InChIInChI=1S/C19H18FNO2/c1-12-9-15(20)5-6-16(12)18-11-14-10-13(4-8-19(22)23)3-7-17(14)21(18)2/h3,5-7,9-11H,4,8H2,1-2H3,(H,22,23)
InChIKeyJTTKCHJAWAGQHR-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.31
Rot. Bonds4

About 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid

3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid (PubChem CID 164622726) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid
PubChem CID164622726
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid
SMILESCc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2n1C
InChIInChI=1S/C19H18FNO2/c1-12-9-15(20)5-6-16(12)18-11-14-10-13(4-8-19(22)23)3-7-17(14)21(18)2/h3,5-7,9-11H,4,8H2,1-2H3,(H,22,23)
InChIKeyJTTKCHJAWAGQHR-UHFFFAOYSA-N
XLogP4.31
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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L 655240
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3-(5-Cyclopropyl-2,3-Diphenyl-1h-Indol-1-Yl)propanoic Acid
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3-[2-(2,5-dimethylphenyl)-1H-indol-5-yl]propanoic acid
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3-(4-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}phenyl)propanoic acid
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CID 164616580

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid (CID 164622726) is 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid is Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2n1C.
What is the InChIKey of 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid?
The InChIKey is JTTKCHJAWAGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-12-9-15(20)5-6-16(12)18-11-14-10-13(4-8-19(22)23)3-7-17(14)21(18)2/h3,5-7,9-11H,4,8H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid?
3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-2-methylphenyl)-1-methylindol-5-yl]propanoic acid is sourced from PubChem (CID 164622726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).