2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen

C26H23ClN4OS — CID 159678938

About 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen

2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen (PubChem CID 159678938) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen
• PubChem CID: 159678938
• Molecular Formula: C26H23ClN4OS
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.13
• IUPAC Name: 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(-c3cccnc3)cs2)cc1.[H][H]
• InChI: InChI=1S/C26H21ClN4OS.H2/c1-32-19-7-4-16(5-8-19)25-24-20(21-13-18(27)6-9-22(21)29-24)10-12-31(25)26-30-23(15-33-26)17-3-2-11-28-14-17;/h2-9,11,13-15,25,29H,10,12H2,1H3;1H
• InChIKey: MUYUUOMAWFQQIE-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	6.75
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 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen?

The IUPAC name of 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen (CID 159678938) is 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen.

What is the SMILES notation for 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen?

The canonical SMILES for 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(-c3cccnc3)cs2)cc1.[H][H].

What is the InChIKey of 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen?

The InChIKey is MUYUUOMAWFQQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS.H2/c1-32-19-7-4-16(5-8-19)25-24-20(21-13-18(27)6-9-22(21)29-24)10-12-31(25)26-30-23(15-33-26)17-3-2-11-28-14-17;/h2-9,11,13-15,25,29H,10,12H2,1H3;1H.

What are the key properties of 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen?

2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-pyridin-3-yl-1,3-thiazole;molecular hydrogen has a molecular weight of 475.02 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-3-yl-1,3-thiazole;molecular hydrogen is sourced from PubChem (CID 159678938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).