3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid

C13H12F3NO2 — CID 113259084

IUPAC3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid
SMILESCc1cccc2c1ccn2CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-8-3-2-4-11-9(8)5-6-17(11)7-10(12(18)19)13(14,15)16/h2-6,10H,7H2,1H3,(H,18,19)
InChIKeyVRFFVCCZQSJRKZ-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.21
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid (PubChem CID 113259084) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid
PubChem CID113259084
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid
SMILESCc1cccc2c1ccn2CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-8-3-2-4-11-9(8)5-6-17(11)7-10(12(18)19)13(14,15)16/h2-6,10H,7H2,1H3,(H,18,19)
InChIKeyVRFFVCCZQSJRKZ-UHFFFAOYSA-N
XLogP3.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylindol-1-yl)propan-2-ol
CID 10631504
(2S)-1-(4-methylindol-1-yl)propan-2-ol
CID 67737659
3,3,3-trifluoro-2-[(6-fluoroindol-1-yl)methyl]propanoic acid
CID 103773362
N-tert-butyl-2-(4-methylindol-1-yl)acetamide
CID 116620352
3-(4-methylindol-1-yl)-1-phenylpropan-1-one
CID 116691890
2-(4-methylindol-1-yl)-N-pentan-3-ylacetamide
CID 116620187
3,3,3-trifluoro-2-[(2-methylindol-1-yl)methyl]propanoic acid
CID 113259082
trifluoro-[(4-methylindol-1-yl)methyl]boranuide
CID 63703617
2-methyl-4-(4-methylindol-1-yl)butan-2-ol
CID 116620378
N-(3-methylbutyl)-2-(4-methylindol-1-yl)acetamide
CID 116620292
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373
4-(4-methylindol-1-yl)butan-1-amine
CID 43163516

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid (CID 113259084) is 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid is Cc1cccc2c1ccn2CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid?
The InChIKey is VRFFVCCZQSJRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-8-3-2-4-11-9(8)5-6-17(11)7-10(12(18)19)13(14,15)16/h2-6,10H,7H2,1H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid has a molecular weight of 271.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid is sourced from PubChem (CID 113259084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).