3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid

C44H46N3O4+ — CID 143968333

IUPAC3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid
SMILESC=CCC1(CC#CC)C(/C=C/C(C#N)=C/C=C2/N(CCC(=O)O)c3ccc(C)cc3C2(CC#CC)CC=C)=[N+](CCC(=O)O)c2ccc(C)cc21
InChIInChI=1S/C44H45N3O4/c1-7-11-25-43(23-9-3)35-29-32(5)13-17-37(35)46(27-21-41(48)49)39(43)19-15-34(31-45)16-20-40-44(24-10-4,26-12-8-2)36-30-33(6)14-18-38(36)47(40)28-22-42(50)51/h9-10,13-20,29-30H,3-4,21-28H2,1-2,5-6H3,(H-,48,49,50,51)/p+1
InChIKeyGYCBHGAEPOVQBV-UHFFFAOYSA-O
MW680.87 g/mol
LogP8.22
Rot. Bonds15

About 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid

3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid (PubChem CID 143968333) has the molecular formula C44H46N3O4+ and a molecular weight of 680.87 g/mol. Its IUPAC name is 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid
PubChem CID143968333
Molecular FormulaC44H46N3O4+
Molecular Weight680.87 g/mol
Exact Mass680.35
IUPAC Name3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid
SMILESC=CCC1(CC#CC)C(/C=C/C(C#N)=C/C=C2/N(CCC(=O)O)c3ccc(C)cc3C2(CC#CC)CC=C)=[N+](CCC(=O)O)c2ccc(C)cc21
InChIInChI=1S/C44H45N3O4/c1-7-11-25-43(23-9-3)35-29-32(5)13-17-37(35)46(27-21-41(48)49)39(43)19-15-34(31-45)16-20-40-44(24-10-4,26-12-8-2)36-30-33(6)14-18-38(36)47(40)28-22-42(50)51/h9-10,13-20,29-30H,3-4,21-28H2,1-2,5-6H3,(H-,48,49,50,51)/p+1
InChIKeyGYCBHGAEPOVQBV-UHFFFAOYSA-O
XLogP8.22
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid with MolForge

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Related Compounds

3-[3,3-dibenzyl-2-[3-cyano-5-[3,3-dibenzyl-1-(2-hydroxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methylindol-1-yl]propanoic acid;formaldehyde
CID 123619202
3-[2-[(1E,3Z,5E)-3-cyano-5-[1-(2-formyloxyethyl)-3,5-dimethyl-3-octadecylindol-2-ylidene]penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]propanoic acid
CID 58321783
3-[2-[3-cyano-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 76760298
3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid
CID 158554080
3-[3-benzyl-2-[3-cyano-5-[1-ethyl-3-(2-formyloxyethyl)benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-5-methyl-3-[(2-methylphenyl)methyl]indol-1-yl]propanoic acid
CID 76760356
3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid
CID 121460262
3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid
CID 76760344
3-[(2E)-2-[(2Z,4E)-3-cyano-5-[1-(2-formyloxyethyl)-3-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethyl-3-(1,3-thiazol-4-ylmethyl)indol-1-yl]propanoic acid
CID 58321839
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid
CID 143968274
3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 123419086
3-[3-benzyl-2-[(1E,3E,5Z)-5-[3-benzyl-1-(2-formyloxyethyl)-3-methylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 160969021

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid?
The IUPAC name of 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid (CID 143968333) is 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid is C=CCC1(CC#CC)C(/C=C/C(C#N)=C/C=C2/N(CCC(=O)O)c3ccc(C)cc3C2(CC#CC)CC=C)=[N+](CCC(=O)O)c2ccc(C)cc21.
What is the InChIKey of 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid?
The InChIKey is GYCBHGAEPOVQBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H45N3O4/c1-7-11-25-43(23-9-3)35-29-32(5)13-17-37(35)46(27-21-41(48)49)39(43)19-15-34(31-45)16-20-40-44(24-10-4,26-12-8-2)36-30-33(6)14-18-38(36)47(40)28-22-42(50)51/h9-10,13-20,29-30H,3-4,21-28H2,1-2,5-6H3,(H-,48,49,50,51)/p+1.
What are the key properties of 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid?
3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid has a molecular weight of 680.87 g/mol, XLogP of 8.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3-but-2-ynyl-2-[(2Z,4E)-5-[3-but-2-ynyl-1-(2-carboxyethyl)-5-methyl-3-prop-2-enylindol-1-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-methyl-3-prop-2-enylindol-1-yl]propanoic acid is sourced from PubChem (CID 143968333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).