2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C21H19ClF3N3O — CID 146387772

IUPAC2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O/c22-15-5-6-18-17(9-15)16-7-8-28(11-19(16)27-18)12-20(29)26-10-13-1-3-14(4-2-13)21(23,24)25/h1-6,9,27H,7-8,10-12H2,(H,26,29)
InChIKeyALXCYTGBQITIFV-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.51
Rot. Bonds4

About 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 146387772) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID146387772
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O/c22-15-5-6-18-17(9-15)16-7-8-28(11-19(16)27-18)12-20(29)26-10-13-1-3-14(4-2-13)21(23,24)25/h1-6,9,27H,7-8,10-12H2,(H,26,29)
InChIKeyALXCYTGBQITIFV-UHFFFAOYSA-N
XLogP4.51
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 146387772) is 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is ALXCYTGBQITIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c22-15-5-6-18-17(9-15)16-7-8-28(11-19(16)27-18)12-20(29)26-10-13-1-3-14(4-2-13)21(23,24)25/h1-6,9,27H,7-8,10-12H2,(H,26,29).
What are the key properties of 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 421.85 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 146387772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).