1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone

C22H21ClN4OS — CID 71242755

About 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone

1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone (PubChem CID 71242755) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone
• PubChem CID: 71242755
• Molecular Formula: C22H21ClN4OS
• Molecular Weight: 424.96 g/mol
• Exact Mass: 424.11
• IUPAC Name: 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone
• SMILES: CC(=O)c1cccc(Sc2c(C)n(-c3cnn(C(C)C)c3)c3cc(Cl)ccc23)n1
• InChI: InChI=1S/C22H21ClN4OS/c1-13(2)26-12-17(11-24-26)27-14(3)22(18-9-8-16(23)10-20(18)27)29-21-7-5-6-19(25-21)15(4)28/h5-13H,1-4H3
• InChIKey: WBUUJSANNDDSQO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 52.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.96
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone?

The IUPAC name of 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone (CID 71242755) is 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone?

The canonical SMILES for 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone is CC(=O)c1cccc(Sc2c(C)n(-c3cnn(C(C)C)c3)c3cc(Cl)ccc23)n1.

What is the InChIKey of 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone?

The InChIKey is WBUUJSANNDDSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-13(2)26-12-17(11-24-26)27-14(3)22(18-9-8-16(23)10-20(18)27)29-21-7-5-6-19(25-21)15(4)28/h5-13H,1-4H3.

What are the key properties of 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone?

1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone has a molecular weight of 424.96 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-chloro-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-pyridinyl]ethanone is sourced from PubChem (CID 71242755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).