2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid

C12H12FNO2 — CID 82278305

IUPAC2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H12FNO2/c1-12(2,11(15)16)9-6-14-10-5-7(13)3-4-8(9)10/h3-6,14H,1-2H3,(H,15,16)
InChIKeyLQPDMJQEKQEGNH-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.67
Rot. Bonds2

About 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid

2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 82278305) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID82278305
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H12FNO2/c1-12(2,11(15)16)9-6-14-10-5-7(13)3-4-8(9)10/h3-6,14H,1-2H3,(H,15,16)
InChIKeyLQPDMJQEKQEGNH-UHFFFAOYSA-N
XLogP2.67
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-phenylpropanamide
CID 113210367
3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid
CID 84628087
N-butan-2-yl-2-(6-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113210289
2-(6-fluoro-1H-indol-3-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 113210383
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-pentylpropanamide
CID 113210360
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113210405
N-[4-(dimethylamino)phenyl]-2-(6-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113210414
N-[3-(dimethylamino)propyl]-2-(6-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113210302
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113210404
N-[2-(cyclohexen-1-yl)ethyl]-2-(6-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113210295
2-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 119187887
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]methanesulfonamide
CID 113084491

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid (CID 82278305) is 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is LQPDMJQEKQEGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-12(2,11(15)16)9-6-14-10-5-7(13)3-4-8(9)10/h3-6,14H,1-2H3,(H,15,16).
What are the key properties of 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid?
2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 221.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82278305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).