1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone

C25H26ClN3OS — CID 58968120

About 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone (PubChem CID 58968120) has the molecular formula C25H26ClN3OS and a molecular weight of 452.02 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone
• PubChem CID: 58968120
• Molecular Formula: C25H26ClN3OS
• Molecular Weight: 452.02 g/mol
• Exact Mass: 451.15
• IUPAC Name: 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone
• SMILES: CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2c(Cl)cccc12
• InChI: InChI=1S/C25H26ClN3OS/c1-17(30)20-16-29(24-19(20)6-4-7-21(24)26)13-5-12-28-14-10-18(11-15-28)25-27-22-8-2-3-9-23(22)31-25/h2-4,6-9,16,18H,5,10-15H2,1H3
• InChIKey: MBGVOFNLKJIIMP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.02
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone?

The IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone (CID 58968120) is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone?

The canonical SMILES for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone is CC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2c(Cl)cccc12.

What is the InChIKey of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone?

The InChIKey is MBGVOFNLKJIIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3OS/c1-17(30)20-16-29(24-19(20)6-4-7-21(24)26)13-5-12-28-14-10-18(11-15-28)25-27-22-8-2-3-9-23(22)31-25/h2-4,6-9,16,18H,5,10-15H2,1H3.

What are the key properties of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone?

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone has a molecular weight of 452.02 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone is sourced from PubChem (CID 58968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).