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

C25H21ClN2O2 — CID 1240692

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

[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 1240692) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 1240692
• Molecular Formula: C25H21ClN2O2
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.13
• IUPAC Name: [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H21ClN2O2/c1-30-19-12-8-17(9-13-19)25(29)28-15-14-21-20-4-2-3-5-22(20)27-23(21)24(28)16-6-10-18(26)11-7-16/h2-13,24,27H,14-15H2,1H3/t24-/m0/s1
• InChIKey: BOLVHMDECTUFRO-DEOSSOPVSA-N
• XLogP: 5.62
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	5.62
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 [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (CID 1240692) is [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.

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

The canonical SMILES for [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1.

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

The InChIKey is BOLVHMDECTUFRO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-30-19-12-8-17(9-13-19)25(29)28-15-14-21-20-4-2-3-5-22(20)27-23(21)24(28)16-6-10-18(26)11-7-16/h2-13,24,27H,14-15H2,1H3/t24-/m0/s1.

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

[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 416.91 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 1240692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).