3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate

C162H151N11O19S+4 — CID 158736097

IUPAC3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate
SMILESCCOC(=O)CC1(C)C(C=CC=C2N(CCOc3ccccc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](CCOC=O)c2ccc3ccccc3c21.Cc1ccc(CC2(C)C(=CC=Cc3oc4cc5ccccc5cc4[n+]3CCC(=O)O)N(CCC(=O)O)c3ccc4ccccc4c32)cc1.Cc1ccccc1CC1(C)C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C43H44N3O8.C41H36N2O5.C41H36N2O4S.C37H32N4O2/c1-5-53-40(49)28-43(4)39(45(22-24-52-29-47)37-20-18-31-12-9-10-15-34(31)41(37)43)17-11-16-38-42(3,27-30(2)48)35-26-32(46(50)51)19-21-36(35)44(38)23-25-54-33-13-7-6-8-14-33;1-27-14-16-28(17-15-27)26-41(2)36(42(22-20-38(44)45)33-19-18-29-8-5-6-11-32(29)40(33)41)12-7-13-37-43(23-21-39(46)47)34-24-30-9-3-4-10-31(30)25-35(34)48-37;1-27-10-3-4-13-30(27)26-41(2)35(42(24-22-37(44)45)33-20-18-28-11-5-7-14-31(28)39(33)41)16-9-17-36-43(25-23-38(46)47)34-21-19-29-12-6-8-15-32(29)40(34)48-36;1-36(21-22-38)32(41(23-20-33(42)43)30-19-17-26-11-6-8-13-28(26)35(30)36)15-9-14-31-37(2,24-39-3)34-27-12-7-5-10-25(27)16-18-29(34)40(31)4/h6-21,26,29H,5,22-25,27-28H2,1-4H3;3-19,24-25H,20-23,26H2,1-2H3,(H-,44,45,46,47);3-21H,22-26H2,1-2H3,(H-,44,45,46,47);5-19H,20-21,23-24H2,1-2,4H3/q+1;;;/p+3
InChIKeyILRSWHDGINLNKD-UHFFFAOYSA-Q
MW2588.11 g/mol
LogP31.88
Rot. Bonds43

About 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate

3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate (PubChem CID 158736097) has the molecular formula C162H151N11O19S+4 and a molecular weight of 2588.11 g/mol. Its IUPAC name is 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate.

Molecular Properties

Compound Name3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate
PubChem CID158736097
Molecular FormulaC162H151N11O19S+4
Molecular Weight2588.11 g/mol
Exact Mass2586.09
IUPAC Name3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate
SMILESCCOC(=O)CC1(C)C(C=CC=C2N(CCOc3ccccc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](CCOC=O)c2ccc3ccccc3c21.Cc1ccc(CC2(C)C(=CC=Cc3oc4cc5ccccc5cc4[n+]3CCC(=O)O)N(CCC(=O)O)c3ccc4ccccc4c32)cc1.Cc1ccccc1CC1(C)C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C43H44N3O8.C41H36N2O5.C41H36N2O4S.C37H32N4O2/c1-5-53-40(49)28-43(4)39(45(22-24-52-29-47)37-20-18-31-12-9-10-15-34(31)41(37)43)17-11-16-38-42(3,27-30(2)48)35-26-32(46(50)51)19-21-36(35)44(38)23-25-54-33-13-7-6-8-14-33;1-27-14-16-28(17-15-27)26-41(2)36(42(22-20-38(44)45)33-19-18-29-8-5-6-11-32(29)40(33)41)12-7-13-37-43(23-21-39(46)47)34-24-30-9-3-4-10-31(30)25-35(34)48-37;1-27-10-3-4-13-30(27)26-41(2)35(42(24-22-37(44)45)33-20-18-28-11-5-7-14-31(28)39(33)41)16-9-17-36-43(25-23-38(46)47)34-21-19-29-12-6-8-15-32(29)40(34)48-36;1-36(21-22-38)32(41(23-20-33(42)43)30-19-17-26-11-6-8-13-28(26)35(30)36)15-9-14-31-37(2,24-39-3)34-27-12-7-5-10-25(27)16-18-29(34)40(31)4/h6-21,26,29H,5,22-25,27-28H2,1-4H3;3-19,24-25H,20-23,26H2,1-2H3,(H-,44,45,46,47);3-21H,22-26H2,1-2H3,(H-,44,45,46,47);5-19H,20-21,23-24H2,1-2,4H3/q+1;;;/p+3
InChIKeyILRSWHDGINLNKD-UHFFFAOYSA-Q
XLogP31.88
TPSA376.57 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002588.11
LogP ≤ 531.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate?
The IUPAC name of 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate (CID 158736097) is 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate.
What is the SMILES notation for 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate?
The canonical SMILES for 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate is CCOC(=O)CC1(C)C(C=CC=C2N(CCOc3ccccc3)c3ccc([N+](=O)[O-])cc3C2(C)CC(C)=O)=[N+](CCOC=O)c2ccc3ccccc3c21.Cc1ccc(CC2(C)C(=CC=Cc3oc4cc5ccccc5cc4[n+]3CCC(=O)O)N(CCC(=O)O)c3ccc4ccccc4c32)cc1.Cc1ccccc1CC1(C)C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21.[C-]#[N+]CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)CC#N)=[N+](C)c2ccc3ccccc3c21.
What is the InChIKey of 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate?
The InChIKey is ILRSWHDGINLNKD-UHFFFAOYSA-Q. The full InChI is InChI=1S/C43H44N3O8.C41H36N2O5.C41H36N2O4S.C37H32N4O2/c1-5-53-40(49)28-43(4)39(45(22-24-52-29-47)37-20-18-31-12-9-10-15-34(31)41(37)43)17-11-16-38-42(3,27-30(2)48)35-26-32(46(50)51)19-21-36(35)44(38)23-25-54-33-13-7-6-8-14-33;1-27-14-16-28(17-15-27)26-41(2)36(42(22-20-38(44)45)33-19-18-29-8-5-6-11-32(29)40(33)41)12-7-13-37-43(23-21-39(46)47)34-24-30-9-3-4-10-31(30)25-35(34)48-37;1-27-10-3-4-13-30(27)26-41(2)35(42(24-22-37(44)45)33-20-18-28-11-5-7-14-31(28)39(33)41)16-9-17-36-43(25-23-38(46)47)34-21-19-29-12-6-8-15-32(29)40(34)48-36;1-36(21-22-38)32(41(23-20-33(42)43)30-19-17-26-11-6-8-13-28(26)35(30)36)15-9-14-31-37(2,24-39-3)34-27-12-7-5-10-25(27)16-18-29(34)40(31)4/h6-21,26,29H,5,22-25,27-28H2,1-4H3;3-19,24-25H,20-23,26H2,1-2H3,(H-,44,45,46,47);3-21H,22-26H2,1-2H3,(H-,44,45,46,47);5-19H,20-21,23-24H2,1-2,4H3/q+1;;;/p+3.
What are the key properties of 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate?
3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate has a molecular weight of 2588.11 g/mol, XLogP of 31.88, 43 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-(2-carboxyethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid;3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic 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;ethyl 2-[3-(2-formyloxyethyl)-1-methyl-2-[3-[3-methyl-5-nitro-3-(2-oxopropyl)-1-(2-phenoxyethyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium-1-yl]acetate is sourced from PubChem (CID 158736097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).