(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C25H20Cl2N2O2 — CID 1270683

About (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 1270683) has the molecular formula C25H20Cl2N2O2 and a molecular weight of 451.35 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 1270683
• Molecular Formula: C25H20Cl2N2O2
• Molecular Weight: 451.35 g/mol
• Exact Mass: 450.09
• IUPAC Name: (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H20Cl2N2O2/c1-31-17-9-6-15(7-10-17)24-23-19(18-4-2-3-5-22(18)28-23)12-13-29(24)25(30)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3/t24-/m0/s1
• InChIKey: PMDDGHJHKVRDPS-DEOSSOPVSA-N
• XLogP: 6.27
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.35
LogP ≤ 5	6.27
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 (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 1270683) is (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is PMDDGHJHKVRDPS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2/c1-31-17-9-6-15(7-10-17)24-23-19(18-4-2-3-5-22(18)28-23)12-13-29(24)25(30)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3/t24-/m0/s1.

What are the key properties of (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 451.35 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 1270683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).