[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone

C24H20ClN3O — CID 45196114

About [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone

[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 45196114) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
• PubChem CID: 45196114
• Molecular Formula: C24H20ClN3O
• Molecular Weight: 401.90 g/mol
• Exact Mass: 401.13
• IUPAC Name: [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
• SMILES: Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2Cl)n1
• InChI: InChI=1S/C24H20ClN3O/c1-15-7-6-12-21(26-15)24(29)28-14-13-17-16-8-3-5-11-20(16)27-22(17)23(28)18-9-2-4-10-19(18)25/h2-12,23,27H,13-14H2,1H3
• InChIKey: VQOWXFRZSBIEEC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.90
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

The IUPAC name of [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone (CID 45196114) is [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone.

What is the SMILES notation for [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

The canonical SMILES for [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2Cl)n1.

What is the InChIKey of [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

The InChIKey is VQOWXFRZSBIEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O/c1-15-7-6-12-21(26-15)24(29)28-14-13-17-16-8-3-5-11-20(16)27-22(17)23(28)18-9-2-4-10-19(18)25/h2-12,23,27H,13-14H2,1H3.

What are the key properties of [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone?

[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 401.90 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 45196114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).