1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole

C13H13F3N2O — CID 154694278

IUPAC1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole
SMILESFC(F)(F)Oc1ccc2c(ccn2CCN2CC2)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)19-11-1-2-12-10(9-11)3-4-18(12)8-7-17-5-6-17/h1-4,9H,5-8H2
InChIKeyZPMZVLRYKPXDIP-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.86
Rot. Bonds4

About 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole

1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole (PubChem CID 154694278) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole.

Molecular Properties

Compound Name1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole
PubChem CID154694278
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole
SMILESFC(F)(F)Oc1ccc2c(ccn2CCN2CC2)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)19-11-1-2-12-10(9-11)3-4-18(12)8-7-17-5-6-17/h1-4,9H,5-8H2
InChIKeyZPMZVLRYKPXDIP-UHFFFAOYSA-N
XLogP2.86
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(2-piperidin-1-ylethyl)-5-(trifluoromethoxy)indole
CID 154694215
1-[2-(aziridin-1-yl)ethyl]-5-chloroindole
CID 154694205
1-(2-piperidin-1-ylethyl)-5-propan-2-yloxyindole
CID 116625738
5-propoxy-1-(2-pyrrolidin-1-ylethyl)indole
CID 116625520
1-(2-piperidin-1-ylethyl)-5-propoxyindole
CID 116625548
1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
CID 11292068
1-[2-(azetidin-1-yl)ethyl]-5-[3-(2,4-dichlorophenyl)propoxy]indole
CID 141113079
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2-morpholin-4-ylethyl)indol-5-amine
CID 140719406
1-[2-(6-methoxyindol-1-yl)ethyl]piperidin-4-amine
CID 141163156
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
5-(1-propan-2-ylpiperidin-4-yl)oxy-1-(2,2,2-trifluoroethyl)indole
CID 141173405
N'-hydroxy-1-(2-pyrrolidin-1-ylethyl)indole-5-carboximidamide
CID 107920810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole?
The IUPAC name of 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole (CID 154694278) is 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole.
What is the SMILES notation for 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole?
The canonical SMILES for 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole is FC(F)(F)Oc1ccc2c(ccn2CCN2CC2)c1.
What is the InChIKey of 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole?
The InChIKey is ZPMZVLRYKPXDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)19-11-1-2-12-10(9-11)3-4-18(12)8-7-17-5-6-17/h1-4,9H,5-8H2.
What are the key properties of 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole?
1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole has a molecular weight of 270.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aziridin-1-yl)ethyl]-5-(trifluoromethoxy)indole is sourced from PubChem (CID 154694278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).