1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile

C48H59ClN8O5S — CID 158376870

About 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile

1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile (PubChem CID 158376870) has the molecular formula C48H59ClN8O5S and a molecular weight of 895.57 g/mol. Its IUPAC name is 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile
• PubChem CID: 158376870
• Molecular Formula: C48H59ClN8O5S
• Molecular Weight: 895.57 g/mol
• Exact Mass: 894.40
• IUPAC Name: 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile
• SMILES: CC(=O)N1CCC(c2cccc3[nH]ccc23)CC1(C)C.CC(C)(O)C(=O)N1CCC(c2cc(Cl)cc3[nH]ccc23)CC1.CS(=O)(=O)N1CCN(c2cc(C#N)cc3[nH]ccc23)CC1
• InChI: InChI=1S/C17H21ClN2O2.C17H22N2O.C14H16N4O2S/c1-17(2,22)16(21)20-7-4-11(5-8-20)14-9-12(18)10-15-13(14)3-6-19-15;1-12(20)19-10-8-13(11-17(19,2)3)14-5-4-6-16-15(14)7-9-18-16;1-21(19,20)18-6-4-17(5-7-18)14-9-11(10-15)8-13-12(14)2-3-16-13/h3,6,9-11,19,22H,4-5,7-8H2,1-2H3;4-7,9,13,18H,8,10-11H2,1-3H3;2-3,8-9,16H,4-7H2,1H3
• InChIKey: GVHRJZAEBJYAJD-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 172.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.57
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile?

The IUPAC name of 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile (CID 158376870) is 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile.

What is the SMILES notation for 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile?

The canonical SMILES for 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile is CC(=O)N1CCC(c2cccc3[nH]ccc23)CC1(C)C.CC(C)(O)C(=O)N1CCC(c2cc(Cl)cc3[nH]ccc23)CC1.CS(=O)(=O)N1CCN(c2cc(C#N)cc3[nH]ccc23)CC1.

What is the InChIKey of 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile?

The InChIKey is GVHRJZAEBJYAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2.C17H22N2O.C14H16N4O2S/c1-17(2,22)16(21)20-7-4-11(5-8-20)14-9-12(18)10-15-13(14)3-6-19-15;1-12(20)19-10-8-13(11-17(19,2)3)14-5-4-6-16-15(14)7-9-18-16;1-21(19,20)18-6-4-17(5-7-18)14-9-11(10-15)8-13-12(14)2-3-16-13/h3,6,9-11,19,22H,4-5,7-8H2,1-2H3;4-7,9,13,18H,8,10-11H2,1-3H3;2-3,8-9,16H,4-7H2,1H3.

What are the key properties of 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile?

1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile has a molecular weight of 895.57 g/mol, XLogP of 8.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-chloro-1H-indol-4-yl)piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;1-[4-(1H-indol-4-yl)-2,2-dimethylpiperidin-1-yl]ethanone;4-(4-methylsulfonylpiperazin-1-yl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 158376870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).