5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid

C13H14FNO2 — CID 171845746

IUPAC5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
SMILESCC(C)Cn1ccc2cc(F)c(C(=O)O)cc21
InChIInChI=1S/C13H14FNO2/c1-8(2)7-15-4-3-9-5-11(14)10(13(16)17)6-12(9)15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyPSCGWXFPIXXVRR-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.13
Rot. Bonds3

About 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid

5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid (PubChem CID 171845746) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
PubChem CID171845746
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
SMILESCC(C)Cn1ccc2cc(F)c(C(=O)O)cc21
InChIInChI=1S/C13H14FNO2/c1-8(2)7-15-4-3-9-5-11(14)10(13(16)17)6-12(9)15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyPSCGWXFPIXXVRR-UHFFFAOYSA-N
XLogP3.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-1-(2-methylpropyl)-6-prop-1-en-2-ylindole
CID 169304667
2-[1-(2-methylpropyl)indol-5-yl]acetic acid
CID 115106854
3-[1-(2-methylpropyl)indol-6-yl]propanoic acid
CID 115106738
1-[(2R)-2-azidopropyl]-5,6-difluoroindole
CID 10657439
[1-(2-methylpropyl)indol-6-yl]methanol
CID 102913005
1-(2-methylpropyl)-6-phenylindole
CID 166911432
N-[1-(2-methylpropyl)indol-5-yl]pyrrolidine-1-carboxamide
CID 52865791
tert-butyl N-[(2S)-1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 54119275
tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 22612704
3-(5-fluoroindol-1-yl)-2-methylpropanamide
CID 63850136
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylpropyl)indol-5-yl]urea
CID 51134217
1-(6-fluoroindol-1-yl)propan-2-ol
CID 10488020

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid?
The IUPAC name of 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid (CID 171845746) is 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid?
The canonical SMILES for 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid is CC(C)Cn1ccc2cc(F)c(C(=O)O)cc21.
What is the InChIKey of 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid?
The InChIKey is PSCGWXFPIXXVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-8(2)7-15-4-3-9-5-11(14)10(13(16)17)6-12(9)15/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid?
5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid has a molecular weight of 235.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid is sourced from PubChem (CID 171845746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).