(2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid

C71H72F3N7O12+2 — CID 123604647

IUPAC(2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
SMILESCCC(/C=C(\C#N)C1=[N+](CCC(=O)O)c2ccc(OC=O)cc2C1(C)C)=C\C=C1\N(CCOC=O)c2ccc(C(=O)O)cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(/C(C#N)=C/C(C#N)=C/C=C1/N(CCOC=O)c3ccc(C(F)(F)F)cc3C1(C)C)=[N+]2CCC(=O)O
InChIInChI=1S/C36H37N3O8.C35H33F3N4O4/c1-6-23(7-12-31-35(2,3)27-18-24(34(44)45)8-10-29(27)38(31)15-16-46-21-40)17-25(20-37)33-36(4,5)28-19-26(47-22-41)9-11-30(28)39(33)14-13-32(42)43;1-22-6-9-29-26(16-22)34(4,5)32(42(29)13-12-31(44)45)24(20-40)17-23(19-39)7-11-30-33(2,3)27-18-25(35(36,37)38)8-10-28(27)41(30)14-15-46-21-43/h7-12,17-19,21-22H,6,13-16H2,1-5H3,(H-,42,43,44,45);6-11,16-18,21H,12-15H2,1-5H3/p+2
InChIKeyRRDSXENKHQINEN-UHFFFAOYSA-P
MW1272.39 g/mol
LogP12.03
Rot. Bonds24

About (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid

(2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid (PubChem CID 123604647) has the molecular formula C71H72F3N7O12+2 and a molecular weight of 1272.39 g/mol. Its IUPAC name is (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
PubChem CID123604647
Molecular FormulaC71H72F3N7O12+2
Molecular Weight1272.39 g/mol
Exact Mass1271.52
IUPAC Name(2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
SMILESCCC(/C=C(\C#N)C1=[N+](CCC(=O)O)c2ccc(OC=O)cc2C1(C)C)=C\C=C1\N(CCOC=O)c2ccc(C(=O)O)cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(/C(C#N)=C/C(C#N)=C/C=C1/N(CCOC=O)c3ccc(C(F)(F)F)cc3C1(C)C)=[N+]2CCC(=O)O
InChIInChI=1S/C36H37N3O8.C35H33F3N4O4/c1-6-23(7-12-31-35(2,3)27-18-24(34(44)45)8-10-29(27)38(31)15-16-46-21-40)17-25(20-37)33-36(4,5)28-19-26(47-22-41)9-11-30(28)39(33)14-13-32(42)43;1-22-6-9-29-26(16-22)34(4,5)32(42(29)13-12-31(44)45)24(20-40)17-23(19-39)7-11-30-33(2,3)27-18-25(35(36,37)38)8-10-28(27)41(30)14-15-46-21-43/h7-12,17-19,21-22H,6,13-16H2,1-5H3,(H-,42,43,44,45);6-11,16-18,21H,12-15H2,1-5H3/p+2
InChIKeyRRDSXENKHQINEN-UHFFFAOYSA-P
XLogP12.03
TPSA274.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.39
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
The IUPAC name of (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid (CID 123604647) is (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
The canonical SMILES for (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid is CCC(/C=C(\C#N)C1=[N+](CCC(=O)O)c2ccc(OC=O)cc2C1(C)C)=C\C=C1\N(CCOC=O)c2ccc(C(=O)O)cc2C1(C)C.Cc1ccc2c(c1)C(C)(C)C(/C(C#N)=C/C(C#N)=C/C=C1/N(CCOC=O)c3ccc(C(F)(F)F)cc3C1(C)C)=[N+]2CCC(=O)O.
What is the InChIKey of (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
The InChIKey is RRDSXENKHQINEN-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H37N3O8.C35H33F3N4O4/c1-6-23(7-12-31-35(2,3)27-18-24(34(44)45)8-10-29(27)38(31)15-16-46-21-40)17-25(20-37)33-36(4,5)28-19-26(47-22-41)9-11-30(28)39(33)14-13-32(42)43;1-22-6-9-29-26(16-22)34(4,5)32(42(29)13-12-31(44)45)24(20-40)17-23(19-39)7-11-30-33(2,3)27-18-25(35(36,37)38)8-10-28(27)41(30)14-15-46-21-43/h7-12,17-19,21-22H,6,13-16H2,1-5H3,(H-,42,43,44,45);6-11,16-18,21H,12-15H2,1-5H3/p+2.
What are the key properties of (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid?
(2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid has a molecular weight of 1272.39 g/mol, XLogP of 12.03, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4Z)-5-[1-(2-carboxyethyl)-5-formyloxy-3,3-dimethylindol-1-ium-2-yl]-5-cyano-3-ethylpenta-2,4-dienylidene]-1-(2-formyloxyethyl)-3,3-dimethylindole-5-carboxylic acid;3-[2-[(1Z,3Z,5E)-1,3-dicyano-5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 123604647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).