N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid

C22H33F3N2O2 — CID 170356241

IUPACN,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid
SMILESCCCCC(CCC)C(=O)O.CN(C)CCc1c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C13H15F3N2.C9H18O2/c1-18(2)8-7-10-9-5-3-4-6-11(9)17-12(10)13(14,15)16;1-3-5-7-8(6-4-2)9(10)11/h3-6,17H,7-8H2,1-2H3;8H,3-7H2,1-2H3,(H,10,11)
InChIKeyVPYPVQZFICHHKL-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.97
Rot. Bonds9

About N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid

N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid (PubChem CID 170356241) has the molecular formula C22H33F3N2O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid
PubChem CID170356241
Molecular FormulaC22H33F3N2O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC NameN,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid
SMILESCCCCC(CCC)C(=O)O.CN(C)CCc1c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C13H15F3N2.C9H18O2/c1-18(2)8-7-10-9-5-3-4-6-11(9)17-12(10)13(14,15)16;1-3-5-7-8(6-4-2)9(10)11/h3-6,17H,7-8H2,1-2H3;8H,3-7H2,1-2H3,(H,10,11)
InChIKeyVPYPVQZFICHHKL-UHFFFAOYSA-N
XLogP5.97
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid with MolForge

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Related Compounds

3-[2-(dimethylamino)ethyl]-2-(trifluoromethyl)-1H-indole-4-carboxylic acid
CID 166008129
methyl 4-[2-(trifluoromethyl)-1H-indol-3-yl]butanoate
CID 101463365
2-tert-butyl-3-pentyl-1H-indole
CID 121472314
1-[2-(trifluoromethyl)-1H-indol-3-yl]pentan-1-one
CID 10967536
3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-1-amine
CID 84630189
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
2-[3-(dimethylamino)propyl]tetradecanoic acid
CID 174886479
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
3-[2-(dimethylamino)ethyl]-1H-indol-2-amine
CID 54239513
phosphane;2-propylhexanoic acid
CID 87429538
λ2-stannane;2-propylhexanoic acid
CID 174232814
CID 87702087
CID 87702087

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid?
The IUPAC name of N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid (CID 170356241) is N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid.
What is the SMILES notation for N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid?
The canonical SMILES for N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid is CCCCC(CCC)C(=O)O.CN(C)CCc1c(C(F)(F)F)[nH]c2ccccc12.
What is the InChIKey of N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid?
The InChIKey is VPYPVQZFICHHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2.C9H18O2/c1-18(2)8-7-10-9-5-3-4-6-11(9)17-12(10)13(14,15)16;1-3-5-7-8(6-4-2)9(10)11/h3-6,17H,7-8H2,1-2H3;8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid?
N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid is sourced from PubChem (CID 170356241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).