3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid

C18H16FNO2 — CID 171921907

IUPAC3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid
SMILESCc1cccc2c(CCC(=O)O)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C18H16FNO2/c1-11-3-2-4-14-15(9-10-16(21)22)18(20-17(11)14)12-5-7-13(19)8-6-12/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeyNDLWCGAAZYLFAP-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.30
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid

3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid (PubChem CID 171921907) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid
PubChem CID171921907
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid
SMILESCc1cccc2c(CCC(=O)O)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C18H16FNO2/c1-11-3-2-4-14-15(9-10-16(21)22)18(20-17(11)14)12-5-7-13(19)8-6-12/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeyNDLWCGAAZYLFAP-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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Related Compounds

3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
CID 132992776
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid
CID 165440969
2-[2-(4-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 4280037
4-[4,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175395970
3-[5-ethoxycarbonyl-4-fluoro-2-(4-fluorophenyl)-1H-pyrrol-3-yl]propanoic acid
CID 169229962
3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 71280754
N-[3-[1-[3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049002
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-propan-2-ylpropanamide
CID 51229084
N-[3-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]-2-methylphenyl]benzamide
CID 55898909
3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461
2-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 4569862

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid (CID 171921907) is 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid is Cc1cccc2c(CCC(=O)O)c(-c3ccc(F)cc3)[nH]c12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid?
The InChIKey is NDLWCGAAZYLFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-11-3-2-4-14-15(9-10-16(21)22)18(20-17(11)14)12-5-7-13(19)8-6-12/h2-8,20H,9-10H2,1H3,(H,21,22).
What are the key properties of 3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid?
3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-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-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 171921907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).