2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide

C15H15F3N2O2 — CID 175883493

IUPAC2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc2c(ccn2CCOCC(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c1-10(14(19)21)11-2-3-13-12(8-11)4-5-20(13)6-7-22-9-15(16,17)18/h2-5,8H,1,6-7,9H2,(H2,19,21)
InChIKeyPMIWTPKGRMJDBY-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.72
Rot. Bonds6

About 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide

2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide (PubChem CID 175883493) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide
PubChem CID175883493
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc2c(ccn2CCOCC(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c1-10(14(19)21)11-2-3-13-12(8-11)4-5-20(13)6-7-22-9-15(16,17)18/h2-5,8H,1,6-7,9H2,(H2,19,21)
InChIKeyPMIWTPKGRMJDBY-UHFFFAOYSA-N
XLogP2.72
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
CID 114016010
2-[1-[(3-iodophenyl)methyl]indol-5-yl]prop-2-enamide
CID 175883494
methyl 1-(2-methoxyethyl)indole-5-carboxylate
CID 67169484
2-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]prop-2-enamide
CID 175388443
1-[2-(2-hydroxyethoxy)ethyl]indole-6-carboxylic acid
CID 63748417
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
2-[2-[5-(aminomethyl)indol-1-yl]ethoxy]ethanol
CID 102915452
1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid
CID 123395211
1-[2-(trifluoromethoxy)ethyl]indole-5-carbaldehyde
CID 102910646
[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-7-yl]methanol
CID 102911952
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 63810752
1-[2-(3-methylbutoxy)ethyl]indole-6-carboxylic acid
CID 63748611

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide?
The IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide (CID 175883493) is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide is C=C(C(N)=O)c1ccc2c(ccn2CCOCC(F)(F)F)c1.
What is the InChIKey of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide?
The InChIKey is PMIWTPKGRMJDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-10(14(19)21)11-2-3-13-12(8-11)4-5-20(13)6-7-22-9-15(16,17)18/h2-5,8H,1,6-7,9H2,(H2,19,21).
What are the key properties of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide?
2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide has a molecular weight of 312.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 175883493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).