3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid

C13H16FNO2 — CID 83870316

IUPAC3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CN(C)c2c(F)cccc21)C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8(13(16)17)6-9-7-15(2)12-10(9)4-3-5-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyKNVRMXNAQZYQFG-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.47
Rot. Bonds3

About 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid

3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (PubChem CID 83870316) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
PubChem CID83870316
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CN(C)c2c(F)cccc21)C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8(13(16)17)6-9-7-15(2)12-10(9)4-3-5-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyKNVRMXNAQZYQFG-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (CID 83870316) is 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is CC(CC1CN(C)c2c(F)cccc21)C(=O)O.
What is the InChIKey of 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The InChIKey is KNVRMXNAQZYQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8(13(16)17)6-9-7-15(2)12-10(9)4-3-5-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83870316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).