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

C25H21ClN2O — CID 92502306

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

(2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 92502306) has the molecular formula C25H21ClN2O and a molecular weight of 400.91 g/mol. Its IUPAC name is (2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 92502306
• Molecular Formula: C25H21ClN2O
• Molecular Weight: 400.91 g/mol
• Exact Mass: 400.13
• IUPAC Name: (2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C25H21ClN2O/c1-16-7-6-8-17(15-16)24-23-19(18-9-3-5-12-22(18)27-23)13-14-28(24)25(29)20-10-2-4-11-21(20)26/h2-12,15,24,27H,13-14H2,1H3/t24-/m0/s1
• InChIKey: BYZLIIWAZGNGHZ-DEOSSOPVSA-N
• XLogP: 5.92
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.91
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 92502306) is (2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

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

The canonical SMILES for (2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Cl)c1.

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

The InChIKey is BYZLIIWAZGNGHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21ClN2O/c1-16-7-6-8-17(15-16)24-23-19(18-9-3-5-12-22(18)27-23)13-14-28(24)25(29)20-10-2-4-11-21(20)26/h2-12,15,24,27H,13-14H2,1H3/t24-/m0/s1.

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

(2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 400.91 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 92502306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).