[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide

C265H284Br3N22O21S14+5 — CID 162022561

About [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide

[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide (PubChem CID 162022561) has the molecular formula C265H284Br3N22O21S14+5 and a molecular weight of 4801.97 g/mol. Its IUPAC name is [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide.

Molecular Properties

• Compound Name: [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide
• PubChem CID: 162022561
• Molecular Formula: C265H284Br3N22O21S14+5
• Molecular Weight: 4801.97 g/mol
• Exact Mass: 4794.54
• IUPAC Name: [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide
• SMILES: CCCCC(CC)CN1c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cc2C2CCCC21.CCN1C(=O)C(C2S/C(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(N(C)C)cc3)C(=O)N2COC=O)SC1=S.CCN1c2ccc(/C=C/c3sc4ccccc4[n+]3COC=O)cc2C2CCCC21.CCN1c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cc2C2CCCC21.C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CS)cc2)c2ccccc21.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)SC1=S.O=COC[n+]1c(/C=C/c2cc(Br)c3c(c2)C2CCCC2N3Cc2ccccc2)sc2ccccc21.O=S(=O)(O)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CS)cc2)c2ccccc21.[Br-].[Br-]
• InChI: InChI=1S/C44H47N3.C35H40N3S.C32H32N2O3S2.C30H32N4O4S3.C29H26BrN2O2S.C26H34N2O3S2.C25H24N2O4S2.C24H25N2O2S.C20H22N2O3S2.2BrH/c1-47(2,3)31-11-28-45-29-26-34(27-30-45)18-19-35-22-25-44-42(33-35)40-16-10-17-43(40)46(44)39-23-20-36(21-24-39)32-41(37-12-6-4-7-13-37)38-14-8-5-9-15-38;1-38(2,3)23-7-21-36-22-20-28(30-8-4-5-10-33(30)36)16-12-26-15-19-35-32(24-26)31-9-6-11-34(31)37(35)29-17-13-27(25-39)14-18-29;35-39(36,37)20-4-18-33-19-17-25(27-5-1-2-7-30(27)33)13-9-23-12-16-32-29(21-23)28-6-3-8-31(28)34(32)26-14-10-24(22-38)11-15-26;1-4-32-28(37)26(41-30(32)39)29-33(16-38-17-35)27(36)25(40-29)15-18-8-13-24-22(14-18)21-6-5-7-23(21)34(24)20-11-9-19(10-12-20)31(2)3;30-24-16-21(13-14-28-32(18-34-19-33)26-10-4-5-12-27(26)35-28)15-23-22-9-6-11-25(22)31(29(23)24)17-20-7-2-1-3-8-20;1-3-5-7-17(4-2)16-28-21-9-6-8-19(21)20-14-18(10-11-22(20)28)15-23-25(31)27(26(32)33-23)13-12-24(29)30;28-14-15-4-7-17(8-5-15)27-20-3-1-2-18(20)19-12-16(6-9-21(19)27)13-22-24(31)26(25(32)33-22)11-10-23(29)30;1-2-25-20-8-5-6-18(20)19-14-17(10-12-21(19)25)11-13-24-26(15-28-16-27)22-7-3-4-9-23(22)29-24;1-2-21-15-5-3-4-13(15)14-10-12(6-7-16(14)21)11-17-19(25)22(20(26)27-17)9-8-18(23)24;;/h4-9,12-15,18-27,29-30,32-33,40,43H,10-11,16-17,28,31H2,1-3H3;4-5,8,10,12-20,22,24,31,34H,6-7,9,11,21,23,25H2,1-3H3;1-2,5,7,9-17,19,21,28,31H,3-4,6,8,18,20,22H2,(H-,35,36,37,38);8-15,17,21,23,26,29H,4-7,16H2,1-3H3;1-5,7-8,10,12-16,19,22,25H,6,9,11,17-18H2;10-11,14-15,17,19,21H,3-9,12-13,16H2,1-2H3,(H,29,30);4-9,12-13,18,20,28H,1-3,10-11,14H2,(H,29,30);3-4,7,9-14,16,18,20H,2,5-6,8,15H2,1H3;6-7,10-11,13,15H,2-5,8-9H2,1H3,(H,23,24);2*1H/q+2;+1;;;+1;;;+1;;;/b;;;25-15+;;23-15+;22-13+;;17-11+
• InChIKey: LOGHHLXOYNBFLZ-JDMINSTGSA-N
• XLogP: 49.58
• TPSA: 418.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 68
• Heavy Atoms: 325
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4801.97
LogP ≤ 5	49.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide?

The IUPAC name of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide (CID 162022561) is [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide.

What is the SMILES notation for [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide?

The canonical SMILES for [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide is CCCCC(CC)CN1c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cc2C2CCCC21.CCN1C(=O)C(C2S/C(=C/c3ccc4c(c3)C3CCCC3N4c3ccc(N(C)C)cc3)C(=O)N2COC=O)SC1=S.CCN1c2ccc(/C=C/c3sc4ccccc4[n+]3COC=O)cc2C2CCCC21.CCN1c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)cc2C2CCCC21.C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CS)cc2)c2ccccc21.O=C(O)CCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)SC1=S.O=COC[n+]1c(/C=C/c2cc(Br)c3c(c2)C2CCCC2N3Cc2ccccc2)sc2ccccc21.O=S(=O)(O)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CS)cc2)c2ccccc21.[Br-].[Br-].

What is the InChIKey of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide?

The InChIKey is LOGHHLXOYNBFLZ-JDMINSTGSA-N. The full InChI is InChI=1S/C44H47N3.C35H40N3S.C32H32N2O3S2.C30H32N4O4S3.C29H26BrN2O2S.C26H34N2O3S2.C25H24N2O4S2.C24H25N2O2S.C20H22N2O3S2.2BrH/c1-47(2,3)31-11-28-45-29-26-34(27-30-45)18-19-35-22-25-44-42(33-35)40-16-10-17-43(40)46(44)39-23-20-36(21-24-39)32-41(37-12-6-4-7-13-37)38-14-8-5-9-15-38;1-38(2,3)23-7-21-36-22-20-28(30-8-4-5-10-33(30)36)16-12-26-15-19-35-32(24-26)31-9-6-11-34(31)37(35)29-17-13-27(25-39)14-18-29;35-39(36,37)20-4-18-33-19-17-25(27-5-1-2-7-30(27)33)13-9-23-12-16-32-29(21-23)28-6-3-8-31(28)34(32)26-14-10-24(22-38)11-15-26;1-4-32-28(37)26(41-30(32)39)29-33(16-38-17-35)27(36)25(40-29)15-18-8-13-24-22(14-18)21-6-5-7-23(21)34(24)20-11-9-19(10-12-20)31(2)3;30-24-16-21(13-14-28-32(18-34-19-33)26-10-4-5-12-27(26)35-28)15-23-22-9-6-11-25(22)31(29(23)24)17-20-7-2-1-3-8-20;1-3-5-7-17(4-2)16-28-21-9-6-8-19(21)20-14-18(10-11-22(20)28)15-23-25(31)27(26(32)33-23)13-12-24(29)30;28-14-15-4-7-17(8-5-15)27-20-3-1-2-18(20)19-12-16(6-9-21(19)27)13-22-24(31)26(25(32)33-22)11-10-23(29)30;1-2-25-20-8-5-6-18(20)19-14-17(10-12-21(19)25)11-13-24-26(15-28-16-27)22-7-3-4-9-23(22)29-24;1-2-21-15-5-3-4-13(15)14-10-12(6-7-16(14)21)11-17-19(25)22(20(26)27-17)9-8-18(23)24;;/h4-9,12-15,18-27,29-30,32-33,40,43H,10-11,16-17,28,31H2,1-3H3;4-5,8,10,12-20,22,24,31,34H,6-7,9,11,21,23,25H2,1-3H3;1-2,5,7,9-17,19,21,28,31H,3-4,6,8,18,20,22H2,(H-,35,36,37,38);8-15,17,21,23,26,29H,4-7,16H2,1-3H3;1-5,7-8,10,12-16,19,22,25H,6,9,11,17-18H2;10-11,14-15,17,19,21H,3-9,12-13,16H2,1-2H3,(H,29,30);4-9,12-13,18,20,28H,1-3,10-11,14H2,(H,29,30);3-4,7,9-14,16,18,20H,2,5-6,8,15H2,1H3;6-7,10-11,13,15H,2-5,8-9H2,1H3,(H,23,24);2*1H/q+2;+1;;;+1;;;+1;;;/b;;;25-15+;;23-15+;22-13+;;17-11+;;.

What are the key properties of [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide?

[2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide has a molecular weight of 4801.97 g/mol, XLogP of 49.58, 68 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-(4-benzyl-5-bromo-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;[(5E)-5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl formate;3-[4-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[2-[(E)-2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl formate;3-[(5E)-5-[(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[(5E)-5-[[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid;trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium;dibromide is sourced from PubChem (CID 162022561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).