8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine

C26H32ClN5O2S — CID 137464195

About 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 137464195) has the molecular formula C26H32ClN5O2S and a molecular weight of 514.10 g/mol. Its IUPAC name is 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 137464195
• Molecular Formula: C26H32ClN5O2S
• Molecular Weight: 514.10 g/mol
• Exact Mass: 513.20
• IUPAC Name: 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: Cc1c(-c2[nH]c3ccc(C4CCN(CCS(C)(=O)=O)CC4)cc3c2C(C)C)cn2cnnc2c1Cl
• InChI: InChI=1S/C26H32ClN5O2S/c1-16(2)23-20-13-19(18-7-9-31(10-8-18)11-12-35(4,33)34)5-6-22(20)29-25(23)21-14-32-15-28-30-26(32)24(27)17(21)3/h5-6,13-16,18,29H,7-12H2,1-4H3
• InChIKey: AIDKWRUMHXTKMG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.10
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 137464195) is 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine is Cc1c(-c2[nH]c3ccc(C4CCN(CCS(C)(=O)=O)CC4)cc3c2C(C)C)cn2cnnc2c1Cl.

What is the InChIKey of 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is AIDKWRUMHXTKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O2S/c1-16(2)23-20-13-19(18-7-9-31(10-8-18)11-12-35(4,33)34)5-6-22(20)29-25(23)21-14-32-15-28-30-26(32)24(27)17(21)3/h5-6,13-16,18,29H,7-12H2,1-4H3.

What are the key properties of 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?

8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 514.10 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-methyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 137464195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).