3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

C148H166Br2N18O15S3 — CID 161048830

About 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 161048830) has the molecular formula C148H166Br2N18O15S3 and a molecular weight of 2695.08 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

• Compound Name: 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
• PubChem CID: 161048830
• Molecular Formula: C148H166Br2N18O15S3
• Molecular Weight: 2695.08 g/mol
• Exact Mass: 2691.04
• IUPAC Name: 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
• SMILES: Brc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1.Cc1ccc(S(=O)(=O)n2cc(CBr)c3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)c3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCN(c5cnc6ccccc6c5)CC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2.[3H]n1cc(CN2CCCC3(CCNCC3)C2=O)c2ccccc21
• InChI: InChI=1S/C34H34N4O3S.C30H37N3O5S.C27H28N4O.C18H23N3O.C16H14BrNO2S.C14H24N2O3.C9H6BrN/c1-25-11-13-29(14-12-25)42(40,41)38-24-27(30-8-3-5-10-32(30)38)23-37-18-6-15-34(33(37)39)16-19-36(20-17-34)28-21-26-7-2-4-9-31(26)35-22-28;1-22-10-12-24(13-11-22)39(36,37)33-21-23(25-8-5-6-9-26(25)33)20-32-17-7-14-30(27(32)34)15-18-31(19-16-30)28(35)38-29(2,3)4;32-26-27(10-5-13-31(26)19-21-17-28-25-9-4-2-7-23(21)25)11-14-30(15-12-27)22-16-20-6-1-3-8-24(20)29-18-22;22-17-18(7-9-19-10-8-18)6-3-11-21(17)13-14-12-20-16-5-2-1-4-15(14)16;1-12-6-8-14(9-7-12)21(19,20)18-11-13(10-17)15-4-2-3-5-16(15)18;1-13(2,3)19-12(18)16-9-6-14(7-10-16)5-4-8-15-11(14)17;10-8-5-7-3-1-2-4-9(7)11-6-8/h2-5,7-14,21-22,24H,6,15-20,23H2,1H3;5-6,8-13,21H,7,14-20H2,1-4H3;1-4,6-9,16-18,28H,5,10-15,19H2;1-2,4-5,12,19-20H,3,6-11,13H2;2-9,11H,10H2,1H3;4-10H2,1-3H3,(H,15,17);1-6H/i/hT
• InChIKey: UBVYYDMGWWLUBG-MNYXATJNSA-N
• XLogP: 28.25
• TPSA: 375.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.08
LogP ≤ 5	28.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?

The IUPAC name of 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 161048830) is 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.

What is the SMILES notation for 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?

The canonical SMILES for 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is Brc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1.Cc1ccc(S(=O)(=O)n2cc(CBr)c3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)c3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCN(c5cnc6ccccc6c5)CC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2.[3H]n1cc(CN2CCCC3(CCNCC3)C2=O)c2ccccc21.

What is the InChIKey of 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?

The InChIKey is UBVYYDMGWWLUBG-MNYXATJNSA-N. The full InChI is InChI=1S/C34H34N4O3S.C30H37N3O5S.C27H28N4O.C18H23N3O.C16H14BrNO2S.C14H24N2O3.C9H6BrN/c1-25-11-13-29(14-12-25)42(40,41)38-24-27(30-8-3-5-10-32(30)38)23-37-18-6-15-34(33(37)39)16-19-36(20-17-34)28-21-26-7-2-4-9-31(26)35-22-28;1-22-10-12-24(13-11-22)39(36,37)33-21-23(25-8-5-6-9-26(25)33)20-32-17-7-14-30(27(32)34)15-18-31(19-16-30)28(35)38-29(2,3)4;32-26-27(10-5-13-31(26)19-21-17-28-25-9-4-2-7-23(21)25)11-14-30(15-12-27)22-16-20-6-1-3-8-24(20)29-18-22;22-17-18(7-9-19-10-8-18)6-3-11-21(17)13-14-12-20-16-5-2-1-4-15(14)16;1-12-6-8-14(9-7-12)21(19,20)18-11-13(10-17)15-4-2-3-5-16(15)18;1-13(2,3)19-12(18)16-9-6-14(7-10-16)5-4-8-15-11(14)17;10-8-5-7-3-1-2-4-9(7)11-6-8/h2-5,7-14,21-22,24H,6,15-20,23H2,1H3;5-6,8-13,21H,7,14-20H2,1-4H3;1-4,6-9,16-18,28H,5,10-15,19H2;1-2,4-5,12,19-20H,3,6-11,13H2;2-9,11H,10H2,1H3;4-10H2,1-3H3,(H,15,17);1-6H/i/hT.

What are the key properties of 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?

3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 2695.08 g/mol, XLogP of 28.25, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-1-(4-methylphenyl)sulfonylindole;3-bromoquinoline;tert-butyl 2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 1-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate;2-(1H-indol-3-ylmethyl)-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinolin-3-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[(1-tritioindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 161048830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).