[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone

C28H29N3O3S — CID 92821591

About [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone

[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone (PubChem CID 92821591) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone
• PubChem CID: 92821591
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone
• SMILES: CCCSc1ncccc1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C28H29N3O3S/c1-4-16-35-27-21(9-7-14-29-27)28(32)31-15-13-19-22-17-18(33-2)11-12-23(22)30-25(19)26(31)20-8-5-6-10-24(20)34-3/h5-12,14,17,26,30H,4,13,15-16H2,1-3H3/t26-/m0/s1
• InChIKey: DOZHMPOAOMXRNQ-SANMLTNESA-N
• XLogP: 5.87
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone (CID 92821591) is [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone.

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

The canonical SMILES for [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone is CCCSc1ncccc1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccccc1OC.

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

The InChIKey is DOZHMPOAOMXRNQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-4-16-35-27-21(9-7-14-29-27)28(32)31-15-13-19-22-17-18(33-2)11-12-23(22)30-25(19)26(31)20-8-5-6-10-24(20)34-3/h5-12,14,17,26,30H,4,13,15-16H2,1-3H3/t26-/m0/s1.

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

[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone has a molecular weight of 487.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 92821591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).