1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C20H30FN3O3S — CID 90240302

About 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 90240302) has the molecular formula C20H30FN3O3S and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
• PubChem CID: 90240302
• Molecular Formula: C20H30FN3O3S
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.20
• IUPAC Name: 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
• SMILES: CC(C)S(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1
• InChI: InChI=1S/C20H30FN3O3S/c1-13(2)28(26,27)18-9-17-15(8-16(18)21)20(4,5)12-24(17)19(25)11-23-7-6-22-14(3)10-23/h8-9,13-14,22H,6-7,10-12H2,1-5H3/t14-/m1/s1
• InChIKey: JAWHEGVGJBJJMC-CQSZACIVSA-N
• XLogP: 1.93
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 90240302) is 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is CC(C)S(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1.

What is the InChIKey of 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?

The InChIKey is JAWHEGVGJBJJMC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-13(2)28(26,27)18-9-17-15(8-16(18)21)20(4,5)12-24(17)19(25)11-23-7-6-22-14(3)10-23/h8-9,13-14,22H,6-7,10-12H2,1-5H3/t14-/m1/s1.

What are the key properties of 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?

1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 411.54 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90240302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).