1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone

C13H10ClF3N2O — CID 87802177

IUPAC1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c([nH]c3ccc(Cl)cc23)C1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O/c14-7-1-2-10-9(5-7)8-3-4-19(6-11(8)18-10)12(20)13(15,16)17/h1-2,5,18H,3-4,6H2
InChIKeyKDHNAYXXCVJTOW-UHFFFAOYSA-N
MW302.68 g/mol
LogP3.27
Rot. Bonds

About 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone

1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 87802177) has the molecular formula C13H10ClF3N2O and a molecular weight of 302.68 g/mol. Its IUPAC name is 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone
PubChem CID87802177
Molecular FormulaC13H10ClF3N2O
Molecular Weight302.68 g/mol
Exact Mass302.04
IUPAC Name1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c([nH]c3ccc(Cl)cc23)C1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O/c14-7-1-2-10-9(5-7)8-3-4-19(6-11(8)18-10)12(20)13(15,16)17/h1-2,5,18H,3-4,6H2
InChIKeyKDHNAYXXCVJTOW-UHFFFAOYSA-N
XLogP3.27
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 53.27
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 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone (CID 87802177) is 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2c([nH]c3ccc(Cl)cc23)C1)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is KDHNAYXXCVJTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O/c14-7-1-2-10-9(5-7)8-3-4-19(6-11(8)18-10)12(20)13(15,16)17/h1-2,5,18H,3-4,6H2.
What are the key properties of 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone?
1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 302.68 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 87802177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).