2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione

C31H25N5O2S — CID 1496844

About 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 1496844) has the molecular formula C31H25N5O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione
• PubChem CID: 1496844
• Molecular Formula: C31H25N5O2S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione
• SMILES: Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H25N5O2S/c1-20-29-26(17-28(37)34(20)16-15-22-18-32-24-12-6-5-11-23(22)24)35(19-21-9-3-2-4-10-21)36(30(29)38)31-33-25-13-7-8-14-27(25)39-31/h2-14,17-18,32H,15-16,19H2,1H3
• InChIKey: ALMTUFBQCIECSC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 77.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione (CID 1496844) is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione is Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1CCc1c[nH]c2ccccc12.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?

The InChIKey is ALMTUFBQCIECSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2S/c1-20-29-26(17-28(37)34(20)16-15-22-18-32-24-12-6-5-11-23(22)24)35(19-21-9-3-2-4-10-21)36(30(29)38)31-33-25-13-7-8-14-27(25)39-31/h2-14,17-18,32H,15-16,19H2,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione?

2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 531.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4-methylpyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 1496844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).