2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole

C33H29N3OS — CID 21301871

About 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole

2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole (PubChem CID 21301871) has the molecular formula C33H29N3OS and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole
• PubChem CID: 21301871
• Molecular Formula: C33H29N3OS
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole
• SMILES: COc1ccc(-n2c(-c3ccc(N4CCCCC4)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
• InChI: InChI=1S/C33H29N3OS/c1-37-26-19-17-25(18-20-26)36-29-11-5-3-9-27(29)31(33-34-28-10-4-6-12-30(28)38-33)32(36)23-13-15-24(16-14-23)35-21-7-2-8-22-35/h3-6,9-20H,2,7-8,21-22H2,1H3
• InChIKey: FCVVZGBTJGBYLI-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 30.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

The IUPAC name of 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole (CID 21301871) is 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole is COc1ccc(-n2c(-c3ccc(N4CCCCC4)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.

What is the InChIKey of 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

The InChIKey is FCVVZGBTJGBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3OS/c1-37-26-19-17-25(18-20-26)36-29-11-5-3-9-27(29)31(33-34-28-10-4-6-12-30(28)38-33)32(36)23-13-15-24(16-14-23)35-21-7-2-8-22-35/h3-6,9-20H,2,7-8,21-22H2,1H3.

What are the key properties of 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole?

2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole has a molecular weight of 515.68 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 21301871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).