3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid

C22H23FN2O3 — CID 119228674

IUPAC3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)C(=O)O
InChIInChI=1S/C22H23FN2O3/c1-14(22(27)28)13-25(2)20(26)11-9-17-18-12-16(23)8-10-19(18)24-21(17)15-6-4-3-5-7-15/h3-8,10,12,14,24H,9,11,13H2,1-2H3,(H,27,28)
InChIKeyJJPTZZAOJKQCON-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.09
Rot. Bonds7

About 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid

3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119228674) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119228674
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)C(=O)O
InChIInChI=1S/C22H23FN2O3/c1-14(22(27)28)13-25(2)20(26)11-9-17-18-12-16(23)8-10-19(18)24-21(17)15-6-4-3-5-7-15/h3-8,10,12,14,24H,9,11,13H2,1-2H3,(H,27,28)
InChIKeyJJPTZZAOJKQCON-UHFFFAOYSA-N
XLogP4.09
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-fluoro-2-phenyl-1H-indol-3-yl)acetamide
CID 152609120
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-(3-hydroxypropyl)propanamide
CID 78854501
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]propanamide
CID 166585985
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propan-1-one
CID 51488484
N'-(4,6-dimethylpyrimidin-2-yl)-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanehydrazide
CID 42025322
3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 18160431
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17458105
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]propanamide
CID 46463974
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 26011121
1-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257302
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1S)-1-(furan-2-yl)ethyl]propanamide
CID 8528835
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55506676

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid (CID 119228674) is 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)C(=O)O.
What is the InChIKey of 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JJPTZZAOJKQCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-14(22(27)28)13-25(2)20(26)11-9-17-18-12-16(23)8-10-19(18)24-21(17)15-6-4-3-5-7-15/h3-8,10,12,14,24H,9,11,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid?
3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 382.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).