2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole

C132H134Br2ClN9O10S5+4 — CID 158539374

About 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole

2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole (PubChem CID 158539374) has the molecular formula C132H134Br2ClN9O10S5+4 and a molecular weight of 2362.17 g/mol. Its IUPAC name is 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole.

Molecular Properties

• Compound Name: 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole
• PubChem CID: 158539374
• Molecular Formula: C132H134Br2ClN9O10S5+4
• Molecular Weight: 2362.17 g/mol
• Exact Mass: 2357.69
• IUPAC Name: 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole
• SMILES: BrCc1ccccc1.CC1(C)C(=CC2=C(O)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(Cc2ccccc2)c2ccccc21.CC1(C)C(=CC2=C(S)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(Cc2ccccc2)c2ccccc21.CC1=Nc2ccccc2C1(C)C.CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C.Cc1nc2ccccc2s1.Cc1sc2ccccc2[n+]1CCO.O=C1c2ccccc2C(=O)N1CCOCCCl.OCCBr
• InChI: InChI=1S/C32H28N2O3S.C32H28N2O2S2.C18H20N.C12H12ClNO3.C11H13N.C10H12NOS.C8H7NS.C7H7Br.C2H5BrO/c2*1-32(2)24-12-6-7-13-25(24)34(20-21-10-4-3-5-11-21)28(32)18-22-30(36)23(31(22)37)19-29-33(16-17-35)26-14-8-9-15-27(26)38-29;1-14-18(2,3)16-11-7-8-12-17(16)19(14)13-15-9-5-4-6-10-15;13-5-7-17-8-6-14-11(15)9-3-1-2-4-10(9)12(14)16;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;1-6-9-7-4-2-3-5-8(7)10-6;8-6-7-4-2-1-3-5-7;3-1-2-4/h2*3-15,18-19,35H,16-17,20H2,1-2H3;4-12H,13H2,1-3H3;1-4H,5-8H2;4-7H,1-3H3;2-5,12H,6-7H2,1H3;2-5H,1H3;1-5H,6H2;4H,1-2H2/q;;+1;;;+1;;;/p+2
• InChIKey: HOIGPBZMJDMKHV-UHFFFAOYSA-P
• XLogP: 27.99
• TPSA: 228.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2362.17
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole?

The IUPAC name of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole (CID 158539374) is 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole.

What is the SMILES notation for 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole?

The canonical SMILES for 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole is BrCc1ccccc1.CC1(C)C(=CC2=C(O)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(Cc2ccccc2)c2ccccc21.CC1(C)C(=CC2=C(S)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(Cc2ccccc2)c2ccccc21.CC1=Nc2ccccc2C1(C)C.CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C.Cc1nc2ccccc2s1.Cc1sc2ccccc2[n+]1CCO.O=C1c2ccccc2C(=O)N1CCOCCCl.OCCBr.

What is the InChIKey of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole?

The InChIKey is HOIGPBZMJDMKHV-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H28N2O3S.C32H28N2O2S2.C18H20N.C12H12ClNO3.C11H13N.C10H12NOS.C8H7NS.C7H7Br.C2H5BrO/c2*1-32(2)24-12-6-7-13-25(24)34(20-21-10-4-3-5-11-21)28(32)18-22-30(36)23(31(22)37)19-29-33(16-17-35)26-14-8-9-15-27(26)38-29;1-14-18(2,3)16-11-7-8-12-17(16)19(14)13-15-9-5-4-6-10-15;13-5-7-17-8-6-14-11(15)9-3-1-2-4-10(9)12(14)16;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;1-6-9-7-4-2-3-5-8(7)10-6;8-6-7-4-2-1-3-5-7;3-1-2-4/h2*3-15,18-19,35H,16-17,20H2,1-2H3;4-12H,13H2,1-3H3;1-4H,5-8H2;4-7H,1-3H3;2-5,12H,6-7H2,1H3;2-5H,1H3;1-5H,6H2;4H,1-2H2/q;;+1;;;+1;;;/p+2.

What are the key properties of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole?

2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole has a molecular weight of 2362.17 g/mol, XLogP of 27.99, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-benzyl-2,3,3-trimethylindol-1-ium;2-bromoethanol;bromomethylbenzene;2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole is sourced from PubChem (CID 158539374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).