[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone

C35H28ClN3O3S — CID 121366663

About [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone

[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone (PubChem CID 121366663) has the molecular formula C35H28ClN3O3S and a molecular weight of 606.15 g/mol. Its IUPAC name is [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 121366663
• Molecular Formula: C35H28ClN3O3S
• Molecular Weight: 606.15 g/mol
• Exact Mass: 605.15
• IUPAC Name: [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)c2sc(N3CCc4c([nH]c5ccc(Cl)cc45)C3c3ccc(OC)cc3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C35H28ClN3O3S/c1-41-25-13-8-22(9-14-25)32-31-27(28-20-24(36)12-17-29(28)37-31)18-19-39(32)35-38-30(21-6-4-3-5-7-21)34(43-35)33(40)23-10-15-26(42-2)16-11-23/h3-17,20,32,37H,18-19H2,1-2H3
• InChIKey: KIMCFCSXWKOJOV-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.15
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone (CID 121366663) is [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc(N3CCc4c([nH]c5ccc(Cl)cc45)C3c3ccc(OC)cc3)nc2-c2ccccc2)cc1.

What is the InChIKey of [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone?

The InChIKey is KIMCFCSXWKOJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN3O3S/c1-41-25-13-8-22(9-14-25)32-31-27(28-20-24(36)12-17-29(28)37-31)18-19-39(32)35-38-30(21-6-4-3-5-7-21)34(43-35)33(40)23-10-15-26(42-2)16-11-23/h3-17,20,32,37H,18-19H2,1-2H3.

What are the key properties of [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone?

[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone has a molecular weight of 606.15 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 121366663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).