2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C13H11F3N2O — CID 933436

IUPAC2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(N1CCc2[nH]c3ccccc3c2C1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)12(19)18-6-5-11-9(7-18)8-3-1-2-4-10(8)17-11/h1-4,17H,5-7H2
InChIKeyRLCXDXCCNYCGRZ-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.61
Rot. Bonds

About 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 933436) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID933436
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(N1CCc2[nH]c3ccccc3c2C1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)12(19)18-6-5-11-9(7-18)8-3-1-2-4-10(8)17-11/h1-4,17H,5-7H2
InChIKeyRLCXDXCCNYCGRZ-UHFFFAOYSA-N
XLogP2.61
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 933436) is 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(N1CCc2[nH]c3ccccc3c2C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is RLCXDXCCNYCGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c14-13(15,16)12(19)18-6-5-11-9(7-18)8-3-1-2-4-10(8)17-11/h1-4,17H,5-7H2.
What are the key properties of 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 268.24 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 933436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).