(1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane

C71H85BrCl3N15O6S — CID 158873451

About (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane

(1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane (PubChem CID 158873451) has the molecular formula C71H85BrCl3N15O6S and a molecular weight of 1462.89 g/mol. Its IUPAC name is (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane.

Molecular Properties

• Compound Name: (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane
• PubChem CID: 158873451
• Molecular Formula: C71H85BrCl3N15O6S
• Molecular Weight: 1462.89 g/mol
• Exact Mass: 1459.48
• IUPAC Name: (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane
• SMILES: C.CCC1CN(c2cc(Cl)cc3[nH]ncc23)CCN1C(C)=O.CN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(Br)cc3[nH]ccc13)C2.CS(=O)(=O)N1CCN(C2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)CC1.O=C1NC2(CCN(c3cc(Cl)cc4[nH]ccc34)CC2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C21H19ClN4O2.C18H25ClN4O2S.C16H18BrN3O.C15H19ClN4O.CH4/c22-14-12-17-16(6-9-23-17)18(13-14)25-10-7-21(8-11-25)19(27)26(20(28)24-21)15-4-2-1-3-5-15;1-26(24,25)23-10-8-21(9-11-23)15-3-6-22(7-4-15)18-13-14(19)12-17-16(18)2-5-20-17;1-19-12-3-2-10(16(19)21)8-20(9-12)15-7-11(17)6-14-13(15)4-5-18-14;1-3-12-9-19(4-5-20(12)10(2)21)15-7-11(16)6-14-13(15)8-17-18-14;/h1-6,9,12-13,23H,7-8,10-11H2,(H,24,28);2,5,12-13,15,20H,3-4,6-11H2,1H3;4-7,10,12,18H,2-3,8-9H2,1H3;6-8,12H,3-5,9H2,1-2H3,(H,17,18);1H4/t;;10-,12+;;/m..1../s1
• InChIKey: JCDCQKQLGQVDJZ-CSLGXIQWSA-N
• XLogP: 12.57
• TPSA: 219.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.89
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane?

The IUPAC name of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane (CID 158873451) is (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane.

What is the SMILES notation for (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane?

The canonical SMILES for (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane is C.CCC1CN(c2cc(Cl)cc3[nH]ncc23)CCN1C(C)=O.CN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(Br)cc3[nH]ccc13)C2.CS(=O)(=O)N1CCN(C2CCN(c3cc(Cl)cc4[nH]ccc34)CC2)CC1.O=C1NC2(CCN(c3cc(Cl)cc4[nH]ccc34)CC2)C(=O)N1c1ccccc1.

What is the InChIKey of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane?

The InChIKey is JCDCQKQLGQVDJZ-CSLGXIQWSA-N. The full InChI is InChI=1S/C21H19ClN4O2.C18H25ClN4O2S.C16H18BrN3O.C15H19ClN4O.CH4/c22-14-12-17-16(6-9-23-17)18(13-14)25-10-7-21(8-11-25)19(27)26(20(28)24-21)15-4-2-1-3-5-15;1-26(24,25)23-10-8-21(9-11-23)15-3-6-22(7-4-15)18-13-14(19)12-17-16(18)2-5-20-17;1-19-12-3-2-10(16(19)21)8-20(9-12)15-7-11(17)6-14-13(15)4-5-18-14;1-3-12-9-19(4-5-20(12)10(2)21)15-7-11(16)6-14-13(15)8-17-18-14;/h1-6,9,12-13,23H,7-8,10-11H2,(H,24,28);2,5,12-13,15,20H,3-4,6-11H2,1H3;4-7,10,12,18H,2-3,8-9H2,1H3;6-8,12H,3-5,9H2,1-2H3,(H,17,18);1H4/t;;10-,12+;;/m..1../s1.

What are the key properties of (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane?

(1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane has a molecular weight of 1462.89 g/mol, XLogP of 12.57, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indole;methane is sourced from PubChem (CID 158873451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).