3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid

C14H15F3N2O2 — CID 166008129

IUPAC3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid
SMILESCN(C)CCc1c(C(F)(F)F)[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C14H15F3N2O2/c1-19(2)7-6-8-11-9(13(20)21)4-3-5-10(11)18-12(8)14(15,16)17/h3-5,18H,6-7H2,1-2H3,(H,20,21)
InChIKeyCXQRVUCJDMDHBB-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.99
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid

3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid (PubChem CID 166008129) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid
PubChem CID166008129
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid
SMILESCN(C)CCc1c(C(F)(F)F)[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C14H15F3N2O2/c1-19(2)7-6-8-11-9(13(20)21)4-3-5-10(11)18-12(8)14(15,16)17/h3-5,18H,6-7H2,1-2H3,(H,20,21)
InChIKeyCXQRVUCJDMDHBB-UHFFFAOYSA-N
XLogP2.99
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid (CID 166008129) is 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid is CN(C)CCc1c(C(F)(F)F)[nH]c2cccc(C(=O)O)c12.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid?
The InChIKey is CXQRVUCJDMDHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-19(2)7-6-8-11-9(13(20)21)4-3-5-10(11)18-12(8)14(15,16)17/h3-5,18H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid?
3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid has a molecular weight of 300.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid is sourced from PubChem (CID 166008129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).