3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid

C45H63N3O3 — CID 143968327

IUPAC3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid
SMILESCCCCCC(CC)(C/C=C/C(C#N)=C/C=C1/N(CCC=O)c2ccc(CC)cc2C1(CCC)CCCC)c1cc(C)ccc1NCCC(=O)O
InChIInChI=1S/C45H63N3O3/c1-7-12-14-26-44(11-5,38-32-35(6)18-21-40(38)47-29-24-43(50)51)27-15-17-37(34-46)20-23-42-45(25-9-3,28-13-8-2)39-33-36(10-4)19-22-41(39)48(42)30-16-31-49/h15,17-23,31-33,47H,7-14,16,24-30H2,1-6H3,(H,50,51)/b17-15+,37-20-,42-23+
InChIKeyHHMHUONVZJNZOD-ZVGLDECASA-N
MW694.02 g/mol
LogP11.29
Rot. Bonds23

About 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid

3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid (PubChem CID 143968327) has the molecular formula C45H63N3O3 and a molecular weight of 694.02 g/mol. Its IUPAC name is 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid
PubChem CID143968327
Molecular FormulaC45H63N3O3
Molecular Weight694.02 g/mol
Exact Mass693.49
IUPAC Name3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid
SMILESCCCCCC(CC)(C/C=C/C(C#N)=C/C=C1/N(CCC=O)c2ccc(CC)cc2C1(CCC)CCCC)c1cc(C)ccc1NCCC(=O)O
InChIInChI=1S/C45H63N3O3/c1-7-12-14-26-44(11-5,38-32-35(6)18-21-40(38)47-29-24-43(50)51)27-15-17-37(34-46)20-23-42-45(25-9-3,28-13-8-2)39-33-36(10-4)19-22-41(39)48(42)30-16-31-49/h15,17-23,31-33,47H,7-14,16,24-30H2,1-6H3,(H,50,51)/b17-15+,37-20-,42-23+
InChIKeyHHMHUONVZJNZOD-ZVGLDECASA-N
XLogP11.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.02
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
[4,5-dichloro-2-[(1E,2Z,4E)-3-cyano-1-(3-decyl-3,5-dimethyl-1-propylindol-2-ylidene)-7-methylheptadeca-2,4-dien-7-yl]phenyl]-propylazanium;ethane
CID 143968220
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-[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-[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-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid
CID 143968215
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
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-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid
CID 58321799
buta-1,3-diene;[2-[(1Z,3Z,5E)-1-(2-carboxyethylamino)-4-cyano-8-cyclohex-2-en-1-yl-1-ethylsulfanylhexacosa-1,3,5-trien-8-yl]-4-formylphenyl]-(3-oxopropyl)azanium;ethane
CID 143968287
8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid
CID 177403006
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid?
The IUPAC name of 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid (CID 143968327) is 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid is CCCCCC(CC)(C/C=C/C(C#N)=C/C=C1/N(CCC=O)c2ccc(CC)cc2C1(CCC)CCCC)c1cc(C)ccc1NCCC(=O)O.
What is the InChIKey of 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid?
The InChIKey is HHMHUONVZJNZOD-ZVGLDECASA-N. The full InChI is InChI=1S/C45H63N3O3/c1-7-12-14-26-44(11-5,38-32-35(6)18-21-40(38)47-29-24-43(50)51)27-15-17-37(34-46)20-23-42-45(25-9-3,28-13-8-2)39-33-36(10-4)19-22-41(39)48(42)30-16-31-49/h15,17-23,31-33,47H,7-14,16,24-30H2,1-6H3,(H,50,51)/b17-15+,37-20-,42-23+.
What are the key properties of 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid?
3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid has a molecular weight of 694.02 g/mol, XLogP of 11.29, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(8E,10Z,12E)-12-[3-butyl-5-ethyl-1-(3-oxopropyl)-3-propylindol-2-ylidene]-10-cyano-6-ethyldodeca-8,10-dien-6-yl]-4-methylanilino]propanoic acid is sourced from PubChem (CID 143968327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).