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

C12H11F3N2O — CID 82380642

IUPAC1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
SMILESNCCc1c[nH]c2ccc(C(=O)C(F)(F)F)cc12
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11(18)7-1-2-10-9(5-7)8(3-4-16)6-17-10/h1-2,5-6,17H,3-4,16H2
InChIKeyGVDVGTXBJDCLRV-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.41
Rot. Bonds3

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

1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 82380642) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
PubChem CID82380642
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
SMILESNCCc1c[nH]c2ccc(C(=O)C(F)(F)F)cc12
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11(18)7-1-2-10-9(5-7)8(3-4-16)6-17-10/h1-2,5-6,17H,3-4,16H2
InChIKeyGVDVGTXBJDCLRV-UHFFFAOYSA-N
XLogP2.41
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
3-(2-aminoethyl)-N'-hydroxy-1H-indole-5-carboximidamide
CID 88521979
bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol
CID 71308727
3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
CID 166640054
[1-[3-(2-aminoethyl)-1H-indol-5-yl]azetidin-3-yl] 2,2,2-trifluoroacetate
CID 178170844
3-(fluoromethyl)-1H-indole-5-carboxylic acid
CID 84664507
3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
2-(5-bromo-1H-indol-3-yl)ethanamine;methane
CID 139467696
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone (CID 82380642) is 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone is NCCc1c[nH]c2ccc(C(=O)C(F)(F)F)cc12.
What is the InChIKey of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is GVDVGTXBJDCLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)11(18)7-1-2-10-9(5-7)8(3-4-16)6-17-10/h1-2,5-6,17H,3-4,16H2.
What are the key properties of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone?
1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 256.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 82380642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).