1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride

C20H30Cl2FN3O3S — CID 118434104

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

1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride (PubChem CID 118434104) has the molecular formula C20H30Cl2FN3O3S and a molecular weight of 482.45 g/mol. Its IUPAC name is 1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride
• PubChem CID: 118434104
• Molecular Formula: C20H30Cl2FN3O3S
• Molecular Weight: 482.45 g/mol
• Exact Mass: 481.14
• IUPAC Name: 1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)C4CC4)cc32)CCN1.Cl.Cl
• InChI: InChI=1S/C20H28FN3O3S.2ClH/c1-13-10-23(7-6-22-13)11-19(25)24-12-20(2,3)15-8-16(21)18(9-17(15)24)28(26,27)14-4-5-14;;/h8-9,13-14,22H,4-7,10-12H2,1-3H3;2*1H/t13-;;/m1../s1
• InChIKey: ALKVGMVDIMIZFR-FFXKMJQXSA-N
• XLogP: 2.52
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride (CID 118434104) is 1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride.

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

The canonical SMILES for 1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)C4CC4)cc32)CCN1.Cl.Cl.

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

The InChIKey is ALKVGMVDIMIZFR-FFXKMJQXSA-N. The full InChI is InChI=1S/C20H28FN3O3S.2ClH/c1-13-10-23(7-6-22-13)11-19(25)24-12-20(2,3)15-8-16(21)18(9-17(15)24)28(26,27)14-4-5-14;;/h8-9,13-14,22H,4-7,10-12H2,1-3H3;2*1H/t13-;;/m1../s1.

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

1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 482.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 118434104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).