3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C77H101BrClN17O9S — CID 158179411

About 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 158179411) has the molecular formula C77H101BrClN17O9S and a molecular weight of 1556.19 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

• Compound Name: 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• PubChem CID: 158179411
• Molecular Formula: C77H101BrClN17O9S
• Molecular Weight: 1556.19 g/mol
• Exact Mass: 1553.66
• IUPAC Name: 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• SMILES: CC(C)(C)OC(=O)N1CCNC(=O)C12CCNCC2.Cc1cc(C)nc(Cl)n1.Cc1cc(C)nc(N2CCC3(CC2)C(=O)NCCN3C(=O)OC(C)(C)C)n1.Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2c[nH]c4ccccc24)C3=O)n1.Cc1ccc(S(=O)(=O)n2cc(CBr)c3ccccc32)cc1
• InChI: InChI=1S/C23H28N6O.C19H29N5O3.C16H14BrNO2S.C13H23N3O3.C6H7ClN2/c1-16-13-17(2)27-22(26-16)28-10-7-23(8-11-28)21(30)29(12-9-25-23)15-18-14-24-20-6-4-3-5-19(18)20;1-13-12-14(2)22-16(21-13)23-9-6-19(7-10-23)15(25)20-8-11-24(19)17(26)27-18(3,4)5;1-12-6-8-14(9-7-12)21(19,20)18-11-13(10-17)15-4-2-3-5-16(15)18;1-12(2,3)19-11(18)16-9-8-15-10(17)13(16)4-6-14-7-5-13;1-4-3-5(2)9-6(7)8-4/h3-6,13-14,24-25H,7-12,15H2,1-2H3;12H,6-11H2,1-5H3,(H,20,25);2-9,11H,10H2,1H3;14H,4-9H2,1-3H3,(H,15,17);3H,1-2H3
• InChIKey: FYJXJDHNFOJPTJ-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 300.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.19
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The IUPAC name of 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 158179411) is 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

What is the SMILES notation for 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The canonical SMILES for 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC(C)(C)OC(=O)N1CCNC(=O)C12CCNCC2.Cc1cc(C)nc(Cl)n1.Cc1cc(C)nc(N2CCC3(CC2)C(=O)NCCN3C(=O)OC(C)(C)C)n1.Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2c[nH]c4ccccc24)C3=O)n1.Cc1ccc(S(=O)(=O)n2cc(CBr)c3ccccc32)cc1.

What is the InChIKey of 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The InChIKey is FYJXJDHNFOJPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.C19H29N5O3.C16H14BrNO2S.C13H23N3O3.C6H7ClN2/c1-16-13-17(2)27-22(26-16)28-10-7-23(8-11-28)21(30)29(12-9-25-23)15-18-14-24-20-6-4-3-5-19(18)20;1-13-12-14(2)22-16(21-13)23-9-6-19(7-10-23)15(25)20-8-11-24(19)17(26)27-18(3,4)5;1-12-6-8-14(9-7-12)21(19,20)18-11-13(10-17)15-4-2-3-5-16(15)18;1-12(2,3)19-11(18)16-9-8-15-10(17)13(16)4-6-14-7-5-13;1-4-3-5(2)9-6(7)8-4/h3-6,13-14,24-25H,7-12,15H2,1-2H3;12H,6-11H2,1-5H3,(H,20,25);2-9,11H,10H2,1H3;14H,4-9H2,1-3H3,(H,15,17);3H,1-2H3.

What are the key properties of 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?

3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 1556.19 g/mol, XLogP of 10.65, 7 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;tert-butyl 9-(4,6-dimethylpyrimidin-2-yl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate;2-chloro-4,6-dimethylpyrimidine;9-(4,6-dimethylpyrimidin-2-yl)-4-(1H-indol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 158179411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).