1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone

C21H19ClFN5O3S — CID 71263094

About 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone

1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone (PubChem CID 71263094) has the molecular formula C21H19ClFN5O3S and a molecular weight of 475.93 g/mol. Its IUPAC name is 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone
• PubChem CID: 71263094
• Molecular Formula: C21H19ClFN5O3S
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.09
• IUPAC Name: 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone
• SMILES: CC(=O)c1c(N2CCNS2(=O)=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1Cl
• InChI: InChI=1S/C21H19ClFN5O3S/c1-11-5-15-19(8-17(11)23)27(10-14-6-13-9-24-26-18(13)7-16(14)22)20(12(2)29)21(15)28-4-3-25-32(28,30)31/h5-9,25H,3-4,10H2,1-2H3,(H,24,26)
• InChIKey: KJKUWSSJBGGIIB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone?

The IUPAC name of 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone (CID 71263094) is 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone.

What is the SMILES notation for 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone?

The canonical SMILES for 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone is CC(=O)c1c(N2CCNS2(=O)=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1Cl.

What is the InChIKey of 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone?

The InChIKey is KJKUWSSJBGGIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3S/c1-11-5-15-19(8-17(11)23)27(10-14-6-13-9-24-26-18(13)7-16(14)22)20(12(2)29)21(15)28-4-3-25-32(28,30)31/h5-9,25H,3-4,10H2,1-2H3,(H,24,26).

What are the key properties of 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone?

1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone has a molecular weight of 475.93 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methylindol-2-yl]ethanone is sourced from PubChem (CID 71263094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).