[1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate

C15H16F3N3O2 — CID 178170844

IUPAC[1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate
SMILESNCCc1c[nH]c2ccc(N3CC(OC(=O)C(F)(F)F)C3)cc12
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)14(22)23-11-7-21(8-11)10-1-2-13-12(5-10)9(3-4-19)6-20-13/h1-2,5-6,11,20H,3-4,7-8,19H2
InChIKeyGWLVNKCIYYBMDA-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.96
Rot. Bonds4

About [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate

[1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 178170844) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID178170844
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name[1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate
SMILESNCCc1c[nH]c2ccc(N3CC(OC(=O)C(F)(F)F)C3)cc12
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)14(22)23-11-7-21(8-11)10-1-2-13-12(5-10)9(3-4-19)6-20-13/h1-2,5-6,11,20H,3-4,7-8,19H2
InChIKeyGWLVNKCIYYBMDA-UHFFFAOYSA-N
XLogP1.96
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
CID 82380642
2-[5-(1,2,4-triazol-1-yl)-1H-indol-3-yl]ethanamine
CID 10443732
2-(5-bromo-1H-indol-3-yl)ethanamine;methane
CID 139467696
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
2-[3-(2-aminoethyl)-1H-indol-5-yl]-2-[4-(4-chlorophenyl)piperazin-1-yl]acetic acid
CID 67634312
3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 19691191
3-(2-aminoethyl)-N'-hydroxy-1H-indole-5-carboximidamide
CID 88521979
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
2-[5-(2-methylimidazol-1-yl)-1H-indol-3-yl]ethanamine
CID 10331876

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate (CID 178170844) is [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate is NCCc1c[nH]c2ccc(N3CC(OC(=O)C(F)(F)F)C3)cc12.
What is the InChIKey of [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is GWLVNKCIYYBMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)14(22)23-11-7-21(8-11)10-1-2-13-12(5-10)9(3-4-19)6-20-13/h1-2,5-6,11,20H,3-4,7-8,19H2.
What are the key properties of [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate?
[1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 327.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 178170844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).