2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline

C68H88Cl3F3N18O8S2 — CID 159891528

About 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline

2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 159891528) has the molecular formula C68H88Cl3F3N18O8S2 and a molecular weight of 1513.06 g/mol. Its IUPAC name is 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
• PubChem CID: 159891528
• Molecular Formula: C68H88Cl3F3N18O8S2
• Molecular Weight: 1513.06 g/mol
• Exact Mass: 1510.55
• IUPAC Name: 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
• SMILES: C=S(C)(=O)NCCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CNC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.COC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21
• InChI: InChI=1S/C18H23ClN6O3S.C18H22F3N3O2S.C16H22ClN5O.C16H21ClN4O2/c1-29(2,28)21-5-8-25-16(26)18(22-17(25)27)3-6-24(7-4-18)15-10-12(19)9-14-13(15)11-20-23-14;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-16(2)10-21(4-5-22(16)9-15(23)18-3)14-7-11(17)6-13-12(14)8-19-20-13;1-16(2)10-20(4-5-21(16)9-15(22)23-3)14-7-11(17)6-13-12(14)8-18-19-13/h9-11H,1,3-8H2,2H3,(H,20,23)(H,21,28)(H,22,27);6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-8H,4-5,9-10H2,1-3H3,(H,18,23)(H,19,20);6-8H,4-5,9-10H2,1-3H3,(H,18,19)
• InChIKey: NUUUJVRIZVWEHZ-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 292.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1513.06
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?

The IUPAC name of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 159891528) is 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.

What is the SMILES notation for 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?

The canonical SMILES for 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is C=S(C)(=O)NCCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CNC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.COC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21.

What is the InChIKey of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?

The InChIKey is NUUUJVRIZVWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O3S.C18H22F3N3O2S.C16H22ClN5O.C16H21ClN4O2/c1-29(2,28)21-5-8-25-16(26)18(22-17(25)27)3-6-24(7-4-18)15-10-12(19)9-14-13(15)11-20-23-14;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-16(2)10-21(4-5-22(16)9-15(23)18-3)14-7-11(17)6-13-12(14)8-19-20-13;1-16(2)10-20(4-5-21(16)9-15(22)23-3)14-7-11(17)6-13-12(14)8-18-19-13/h9-11H,1,3-8H2,2H3,(H,20,23)(H,21,28)(H,22,27);6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-8H,4-5,9-10H2,1-3H3,(H,18,23)(H,19,20);6-8H,4-5,9-10H2,1-3H3,(H,18,19).

What are the key properties of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?

2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 1513.06 g/mol, XLogP of 8.69, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 159891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).