1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole

C58H72Cl4N12O6S2 — CID 158915052

About 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole

1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole (PubChem CID 158915052) has the molecular formula C58H72Cl4N12O6S2 and a molecular weight of 1239.24 g/mol. Its IUPAC name is 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole.

Molecular Properties

• Compound Name: 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole
• PubChem CID: 158915052
• Molecular Formula: C58H72Cl4N12O6S2
• Molecular Weight: 1239.24 g/mol
• Exact Mass: 1236.39
• IUPAC Name: 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole
• SMILES: CC(=O)N1CCCN(c2cc(Cl)cc3[nH]ccc23)CC1.CC(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)CC1C.CC1CN(c2cc(Cl)cc3[nH]ccc23)CCN1S(C)(=O)=O.CS(=O)(=O)N1CCCN(c2cc(Cl)cc3[nH]ccc23)CC1
• InChI: InChI=1S/2C15H18ClN3O.2C14H18ClN3O2S/c1-10-9-18(5-6-19(10)11(2)20)15-8-12(16)7-14-13(15)3-4-17-14;1-11(20)18-5-2-6-19(8-7-18)15-10-12(16)9-14-13(15)3-4-17-14;1-10-9-17(5-6-18(10)21(2,19)20)14-8-11(15)7-13-12(14)3-4-16-13;1-21(19,20)18-6-2-5-17(7-8-18)14-10-11(15)9-13-12(14)3-4-16-13/h3-4,7-8,10,17H,5-6,9H2,1-2H3;3-4,9-10,17H,2,5-8H2,1H3;3-4,7-8,10,16H,5-6,9H2,1-2H3;3-4,9-10,16H,2,5-8H2,1H3
• InChIKey: JHCXUMSKZGMVBX-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 191.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.24
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole?

The IUPAC name of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole (CID 158915052) is 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole.

What is the SMILES notation for 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole?

The canonical SMILES for 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole is CC(=O)N1CCCN(c2cc(Cl)cc3[nH]ccc23)CC1.CC(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)CC1C.CC1CN(c2cc(Cl)cc3[nH]ccc23)CCN1S(C)(=O)=O.CS(=O)(=O)N1CCCN(c2cc(Cl)cc3[nH]ccc23)CC1.

What is the InChIKey of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole?

The InChIKey is JHCXUMSKZGMVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18ClN3O.2C14H18ClN3O2S/c1-10-9-18(5-6-19(10)11(2)20)15-8-12(16)7-14-13(15)3-4-17-14;1-11(20)18-5-2-6-19(8-7-18)15-10-12(16)9-14-13(15)3-4-17-14;1-10-9-17(5-6-18(10)21(2,19)20)14-8-11(15)7-13-12(14)3-4-16-13;1-21(19,20)18-6-2-5-17(7-8-18)14-10-11(15)9-13-12(14)3-4-16-13/h3-4,7-8,10,17H,5-6,9H2,1-2H3;3-4,9-10,17H,2,5-8H2,1H3;3-4,7-8,10,16H,5-6,9H2,1-2H3;3-4,9-10,16H,2,5-8H2,1H3.

What are the key properties of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole?

1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole has a molecular weight of 1239.24 g/mol, XLogP of 10.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone;1-[4-(6-chloro-1H-indol-4-yl)-2-methylpiperazin-1-yl]ethanone;6-chloro-4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-indole is sourced from PubChem (CID 158915052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).