1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone

C16H15Cl2F3N2O2 — CID 139387888

IUPAC1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2c(c3cc(Cl)cc(Cl)c3n2CC(F)(F)F)C1
InChIInChI=1S/C16H15Cl2F3N2O2/c1-25-7-14(24)22-3-2-13-11(6-22)10-4-9(17)5-12(18)15(10)23(13)8-16(19,20)21/h4-5H,2-3,6-8H2,1H3
InChIKeyLGKJALRJJILYEV-UHFFFAOYSA-N
MW395.21 g/mol
LogP4.04
Rot. Bonds3

About 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone

1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 139387888) has the molecular formula C16H15Cl2F3N2O2 and a molecular weight of 395.21 g/mol. Its IUPAC name is 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
PubChem CID139387888
Molecular FormulaC16H15Cl2F3N2O2
Molecular Weight395.21 g/mol
Exact Mass394.05
IUPAC Name1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2c(c3cc(Cl)cc(Cl)c3n2CC(F)(F)F)C1
InChIInChI=1S/C16H15Cl2F3N2O2/c1-25-7-14(24)22-3-2-13-11(6-22)10-4-9(17)5-12(18)15(10)23(13)8-16(19,20)21/h4-5H,2-3,6-8H2,1H3
InChIKeyLGKJALRJJILYEV-UHFFFAOYSA-N
XLogP4.04
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 139387888) is 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1CCc2c(c3cc(Cl)cc(Cl)c3n2CC(F)(F)F)C1.
What is the InChIKey of 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The InChIKey is LGKJALRJJILYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N2O2/c1-25-7-14(24)22-3-2-13-11(6-22)10-4-9(17)5-12(18)15(10)23(13)8-16(19,20)21/h4-5H,2-3,6-8H2,1H3.
What are the key properties of 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone has a molecular weight of 395.21 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,8-dichloro-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 139387888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).