6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H20Cl2N2O2 — CID 123849864

About 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 123849864) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 123849864
• Molecular Formula: C21H20Cl2N2O2
• Molecular Weight: 403.31 g/mol
• Exact Mass: 402.09
• IUPAC Name: 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCOC1OC1N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1Cl
• InChI: InChI=1S/C21H20Cl2N2O2/c1-2-26-21-20(27-21)25-10-9-13-15-11-12(22)7-8-17(15)24-18(13)19(25)14-5-3-4-6-16(14)23/h3-8,11,19-21,24H,2,9-10H2,1H3
• InChIKey: IVERLFMJAMXJAC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 40.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.31
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 123849864) is 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCOC1OC1N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccccc1Cl.

What is the InChIKey of 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is IVERLFMJAMXJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-2-26-21-20(27-21)25-10-9-13-15-11-12(22)7-8-17(15)24-18(13)19(25)14-5-3-4-6-16(14)23/h3-8,11,19-21,24H,2,9-10H2,1H3.

What are the key properties of 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 403.31 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2-chlorophenyl)-2-(3-ethoxyoxiran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 123849864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).