2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C26H24ClN3O3S — CID 990889

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 990889) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 990889
• Molecular Formula: C26H24ClN3O3S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.12
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc2c(c1)c(CC(=O)Nc1nc3c(s1)CCCC3)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H24ClN3O3S/c1-15-19(14-24(31)29-26-28-21-5-3-4-6-23(21)34-26)20-13-18(33-2)11-12-22(20)30(15)25(32)16-7-9-17(27)10-8-16/h7-13H,3-6,14H2,1-2H3,(H,28,29,31)
• InChIKey: SGRMBPKGIXDALI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 990889) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1ccc2c(c1)c(CC(=O)Nc1nc3c(s1)CCCC3)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is SGRMBPKGIXDALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-15-19(14-24(31)29-26-28-21-5-3-4-6-23(21)34-26)20-13-18(33-2)11-12-22(20)30(15)25(32)16-7-9-17(27)10-8-16/h7-13H,3-6,14H2,1-2H3,(H,28,29,31).

What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 494.02 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 990889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).