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

C18H16FNO2 — CID 164616580

IUPAC3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C18H16FNO2/c1-11-8-14(19)4-5-15(11)17-10-13-9-12(3-7-18(21)22)2-6-16(13)20-17/h2,4-6,8-10,20H,3,7H2,1H3,(H,21,22)
InChIKeyNENQUZKBDKDCRF-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.30
Rot. Bonds4

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

3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 164616580) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
PubChem CID164616580
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C18H16FNO2/c1-11-8-14(19)4-5-15(11)17-10-13-9-12(3-7-18(21)22)2-6-16(13)20-17/h2,4-6,8-10,20H,3,7H2,1H3,(H,21,22)
InChIKeyNENQUZKBDKDCRF-UHFFFAOYSA-N
XLogP4.30
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid (CID 164616580) is 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid is Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1.
What is the InChIKey of 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is NENQUZKBDKDCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-11-8-14(19)4-5-15(11)17-10-13-9-12(3-7-18(21)22)2-6-16(13)20-17/h2,4-6,8-10,20H,3,7H2,1H3,(H,21,22).
What are the key properties of 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 164616580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).