3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid

C192H191N15O26PS2+5 — CID 159394063

IUPAC3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid
SMILESC=CCC1(C)C(/C=C/C=C2\N(C)c3ccc(C(=O)O)cc3C2(C)CC=C)=[N+](C)c2ccc(OC=O)cc21.C=CCC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc(C)cc3C2(C)CC=C)=[N+](CCC(=O)O)c2ccc(C)cc21.CC(=O)CC1(C)C(/C=C/C=C2\N(Cc3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](Cc2ccc(C(=O)O)cc2)c2ccc([N+](=O)[O-])cc21.CC1(Cc2cccs2)C(=CC=CC2=[N+](CCP(=O)(O)O)c3ccc4ccccc4c3C2(C)Cc2cccs2)N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)OC)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C45H42N3O6PS2.C43H38N4O10.C38H35N4O2.C35H40N2O4.C31H32N2O4/c1-44(30-35-14-9-27-56-35)38-29-33(48(49)50)20-22-39(38)46(23-25-54-34-12-4-3-5-13-34)41(44)17-8-18-42-45(2,31-36-15-10-28-57-36)43-37-16-7-6-11-32(37)19-21-40(43)47(42)24-26-55(51,52)53;1-26(48)22-42(3)34-20-32(46(54)55)16-18-36(34)44(24-28-8-12-30(13-9-28)40(50)51)38(42)6-5-7-39-43(4,23-27(2)49)35-21-33(47(56)57)17-19-37(35)45(39)25-29-10-14-31(15-11-29)41(52)53;1-37(22-23-39)33(42(24-21-34(43)44-5)31-20-18-27-12-7-9-14-29(27)36(31)37)16-10-15-32-38(2,25-40-3)35-28-13-8-6-11-26(28)17-19-30(35)41(32)4;1-7-18-34(5)26-22-24(3)12-14-28(26)36(20-16-32(38)39)30(34)10-9-11-31-35(6,19-8-2)27-23-25(4)13-15-29(27)37(31)21-17-33(40)41;1-7-16-30(3)23-18-21(29(35)36)12-14-25(23)32(5)27(30)10-9-11-28-31(4,17-8-2)24-19-22(37-20-34)13-15-26(24)33(28)6/h3-22,27-29H,23-26,30-31H2,1-2H3,(H-,51,52,53);5-21H,22-25H2,1-4H3,(H-,50,51,52,53);6-20H,21-22,24-25H2,1-2,4-5H3;7-15,22-23H,1-2,16-21H2,3-6H3,(H-,38,39,40,41);7-15,18-20H,1-2,16-17H2,3-6H3/q;;+1;;/p+4
InChIKeyLMMJODNNKKXYHU-UHFFFAOYSA-R
MW3219.83 g/mol
LogP38.50
Rot. Bonds56

About 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid

3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid (PubChem CID 159394063) has the molecular formula C192H191N15O26PS2+5 and a molecular weight of 3219.83 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid
PubChem CID159394063
Molecular FormulaC192H191N15O26PS2+5
Molecular Weight3219.83 g/mol
Exact Mass3217.32
IUPAC Name3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid
SMILESC=CCC1(C)C(/C=C/C=C2\N(C)c3ccc(C(=O)O)cc3C2(C)CC=C)=[N+](C)c2ccc(OC=O)cc21.C=CCC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc(C)cc3C2(C)CC=C)=[N+](CCC(=O)O)c2ccc(C)cc21.CC(=O)CC1(C)C(/C=C/C=C2\N(Cc3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](Cc2ccc(C(=O)O)cc2)c2ccc([N+](=O)[O-])cc21.CC1(Cc2cccs2)C(=CC=CC2=[N+](CCP(=O)(O)O)c3ccc4ccccc4c3C2(C)Cc2cccs2)N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)OC)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C45H42N3O6PS2.C43H38N4O10.C38H35N4O2.C35H40N2O4.C31H32N2O4/c1-44(30-35-14-9-27-56-35)38-29-33(48(49)50)20-22-39(38)46(23-25-54-34-12-4-3-5-13-34)41(44)17-8-18-42-45(2,31-36-15-10-28-57-36)43-37-16-7-6-11-32(37)19-21-40(43)47(42)24-26-55(51,52)53;1-26(48)22-42(3)34-20-32(46(54)55)16-18-36(34)44(24-28-8-12-30(13-9-28)40(50)51)38(42)6-5-7-39-43(4,23-27(2)49)35-21-33(47(56)57)17-19-37(35)45(39)25-29-10-14-31(15-11-29)41(52)53;1-37(22-23-39)33(42(24-21-34(43)44-5)31-20-18-27-12-7-9-14-29(27)36(31)37)16-10-15-32-38(2,25-40-3)35-28-13-8-6-11-26(28)17-19-30(35)41(32)4;1-7-18-34(5)26-22-24(3)12-14-28(26)36(20-16-32(38)39)30(34)10-9-11-31-35(6,19-8-2)27-23-25(4)13-15-29(27)37(31)21-17-33(40)41;1-7-16-30(3)23-18-21(29(35)36)12-14-25(23)32(5)27(30)10-9-11-28-31(4,17-8-2)24-19-22(37-20-34)13-15-26(24)33(28)6/h3-22,27-29H,23-26,30-31H2,1-2H3,(H-,51,52,53);5-21H,22-25H2,1-4H3,(H-,50,51,52,53);6-20H,21-22,24-25H2,1-2,4-5H3;7-15,22-23H,1-2,16-21H2,3-6H3,(H-,38,39,40,41);7-15,18-20H,1-2,16-17H2,3-6H3/q;;+1;;/p+4
InChIKeyLMMJODNNKKXYHU-UHFFFAOYSA-R
XLogP38.50
TPSA528.82 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds56
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003219.83
LogP ≤ 538.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid with MolForge

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Related Compounds

3-[(2E)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-methylbut-2-enyl)benzo[e]indol-3-yl]propanoic acid;3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;4-[(2E)-2-[(E)-3-[1-(4-carboxyphenyl)-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]benzoic acid;3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid
CID 158793184
3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)
CID 162284942
1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 91506104
3-[3-benzyl-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methylbenzo[f]indol-1-yl]propanoic acid;3-[3,3-bis[(4-acetylphenyl)methyl]-2-[(1E,3Z,5E)-5-[3,3-bis[(4-acetylphenyl)methyl]-1-(2-formyloxyethyl)indol-2-ylidene]-3-cyanopenta-1,3-dienyl]indol-1-ium-1-yl]propanoic acid;3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-[(2-nitrophenyl)methyl]indol-1-yl]propanoic acid;3-[2-[3-cyano-5-[3-(2-formyloxyethyl)-1-[(4-hydroxyphenyl)methyl]-1,8-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[(2-methylphenyl)methyl]-3-(naphthalen-2-ylmethyl)indol-1-yl]propanoic acid;3-[2-[(1E,3Z,5E)-3-cyano-5-[3-(2-formyloxyethyl)-1-[(4-isocyanophenyl)methyl]-1-methylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(naphthalen-1-ylmethyl)benzo[g]indol-1-ium-1-yl]propanoic acid;3-[3,3-dibenzyl-2-[3-cyano-5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methylindol-1-yl]propanoic acid;3-[5,6-dichloro-2-[3-cyano-5-[3-[(4-ethoxycarbonylphenyl)methyl]-1-(2-formyloxyethyl)-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-[(4-ethoxycarbonylphenyl)methyl]-3-methylindol-1-yl]propanoic acid;heptaiodide
CID 158328267
1-benzyl-2-[3-[6-bromo-1-[[4-[[6-bromo-3,3-dimethyl-5-nitro-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 76584461
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 89142585
3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid
CID 72569752
2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 76584386
1-benzyl-2-[3-(1,3-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;5-chloro-2-[3-(5-chloro-1,3-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium;5-chloro-1-methyl-2-[3-[3-methyl-1-(3-methylbutyl)-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(prop-2-enyl)indole;5-chloro-1,3,3-trimethyl-2-[3-[1-methyl-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]indol-1-ium;(2E)-2-[(E)-3-(1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole;1,3-dimethyl-3-prop-2-enyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 158272713
3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
CID 76785083
1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one
CID 59207695

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid?
The IUPAC name of 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid (CID 159394063) is 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid.
What is the SMILES notation for 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid?
The canonical SMILES for 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid is C=CCC1(C)C(/C=C/C=C2\N(C)c3ccc(C(=O)O)cc3C2(C)CC=C)=[N+](C)c2ccc(OC=O)cc21.C=CCC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc(C)cc3C2(C)CC=C)=[N+](CCC(=O)O)c2ccc(C)cc21.CC(=O)CC1(C)C(/C=C/C=C2\N(Cc3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](Cc2ccc(C(=O)O)cc2)c2ccc([N+](=O)[O-])cc21.CC1(Cc2cccs2)C(=CC=CC2=[N+](CCP(=O)(O)O)c3ccc4ccccc4c3C2(C)Cc2cccs2)N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)OC)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21.
What is the InChIKey of 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid?
The InChIKey is LMMJODNNKKXYHU-UHFFFAOYSA-R. The full InChI is InChI=1S/C45H42N3O6PS2.C43H38N4O10.C38H35N4O2.C35H40N2O4.C31H32N2O4/c1-44(30-35-14-9-27-56-35)38-29-33(48(49)50)20-22-39(38)46(23-25-54-34-12-4-3-5-13-34)41(44)17-8-18-42-45(2,31-36-15-10-28-57-36)43-37-16-7-6-11-32(37)19-21-40(43)47(42)24-26-55(51,52)53;1-26(48)22-42(3)34-20-32(46(54)55)16-18-36(34)44(24-28-8-12-30(13-9-28)40(50)51)38(42)6-5-7-39-43(4,23-27(2)49)35-21-33(47(56)57)17-19-37(35)45(39)25-29-10-14-31(15-11-29)41(52)53;1-37(22-23-39)33(42(24-21-34(43)44-5)31-20-18-27-12-7-9-14-29(27)36(31)37)16-10-15-32-38(2,25-40-3)35-28-13-8-6-11-26(28)17-19-30(35)41(32)4;1-7-18-34(5)26-22-24(3)12-14-28(26)36(20-16-32(38)39)30(34)10-9-11-31-35(6,19-8-2)27-23-25(4)13-15-29(27)37(31)21-17-33(40)41;1-7-16-30(3)23-18-21(29(35)36)12-14-25(23)32(5)27(30)10-9-11-28-31(4,17-8-2)24-19-22(37-20-34)13-15-26(24)33(28)6/h3-22,27-29H,23-26,30-31H2,1-2H3,(H-,51,52,53);5-21H,22-25H2,1-4H3,(H-,50,51,52,53);6-20H,21-22,24-25H2,1-2,4-5H3;7-15,22-23H,1-2,16-21H2,3-6H3,(H-,38,39,40,41);7-15,18-20H,1-2,16-17H2,3-6H3/q;;+1;;/p+4.
What are the key properties of 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid?
3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid has a molecular weight of 3219.83 g/mol, XLogP of 38.50, 56 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(E)-3-[1-(2-carboxyethyl)-3,5-dimethyl-3-prop-2-enylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-3-prop-2-enylindol-1-yl]propanoic acid;4-[[(2Z)-2-[(E)-3-[1-[(4-carboxyphenyl)methyl]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-nitro-3-(2-oxopropyl)indol-1-yl]methyl]benzoic acid;(2Z)-2-[(E)-3-(5-formyloxy-1,3-dimethyl-3-prop-2-enylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-3-prop-2-enylindole-5-carboxylic acid;methyl 3-[1-(cyanomethyl)-2-[3-[1-(isocyanomethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoate;2-[1-methyl-2-[3-[3-methyl-5-nitro-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-(thiophen-2-ylmethyl)benzo[e]indol-3-ium-3-yl]ethylphosphonic acid is sourced from PubChem (CID 159394063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).