[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone

C22H17ClN2OS — CID 3610662

IUPAC[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2OS/c23-15-9-7-14(8-10-15)21-20-17(16-4-1-2-5-18(16)24-20)11-12-25(21)22(26)19-6-3-13-27-19/h1-10,13,21,24H,11-12H2
InChIKeyXGIUNRTXJGFTJI-UHFFFAOYSA-N
MW392.91 g/mol
LogP5.67
Rot. Bonds2

About [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone

[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone (PubChem CID 3610662) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
PubChem CID3610662
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2OS/c23-15-9-7-14(8-10-15)21-20-17(16-4-1-2-5-18(16)24-20)11-12-25(21)22(26)19-6-3-13-27-19/h1-10,13,21,24H,11-12H2
InChIKeyXGIUNRTXJGFTJI-UHFFFAOYSA-N
XLogP5.67
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone 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 [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone (CID 3610662) is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is XGIUNRTXJGFTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS/c23-15-9-7-14(8-10-15)21-20-17(16-4-1-2-5-18(16)24-20)11-12-25(21)22(26)19-6-3-13-27-19/h1-10,13,21,24H,11-12H2.
What are the key properties of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?
[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 392.91 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3610662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).