4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid

C19H17F3N2O2 — CID 69315293

IUPAC4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCN(C)Cc1cc2ccccc2n1-c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O2/c1-23(2)11-14-9-12-5-3-4-6-16(12)24(14)17-8-7-13(18(25)26)10-15(17)19(20,21)22/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyGLQFHTAHIMBIEC-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.41
Rot. Bonds4

About 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid

4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 69315293) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID69315293
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCN(C)Cc1cc2ccccc2n1-c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O2/c1-23(2)11-14-9-12-5-3-4-6-16(12)24(14)17-8-7-13(18(25)26)10-15(17)19(20,21)22/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyGLQFHTAHIMBIEC-UHFFFAOYSA-N
XLogP4.41
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid
CID 117176930
2-oxo-1-[2-(trifluoromethyl)phenyl]quinoline-3-carbonyl chloride
CID 141109093
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 69123672
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 87122189
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid
CID 87394973
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
1-(dimethylamino)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 83019939
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid (CID 69315293) is 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid is CN(C)Cc1cc2ccccc2n1-c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is GLQFHTAHIMBIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-23(2)11-14-9-12-5-3-4-6-16(12)24(14)17-8-7-13(18(25)26)10-15(17)19(20,21)22/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid?
4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 362.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 69315293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).