3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid

C20H25NO3 — CID 142081905

IUPAC3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
SMILESCCO/C=C\C=C/C=C1/N(CCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C20H25NO3/c1-4-24-15-9-5-6-12-18-20(2,3)16-10-7-8-11-17(16)21(18)14-13-19(22)23/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/b6-5-,15-9-,18-12+
InChIKeyMDGGUDFSCFBYKE-NNYMVWFUSA-N
MW327.42 g/mol
LogP4.25
Rot. Bonds7

About 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid

3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid (PubChem CID 142081905) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
PubChem CID142081905
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
SMILESCCO/C=C\C=C/C=C1/N(CCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C20H25NO3/c1-4-24-15-9-5-6-12-18-20(2,3)16-10-7-8-11-17(16)21(18)14-13-19(22)23/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/b6-5-,15-9-,18-12+
InChIKeyMDGGUDFSCFBYKE-NNYMVWFUSA-N
XLogP4.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid with MolForge

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Related Compounds

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-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 58265033
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 134426243
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
3-[2-[2-[2-[2-[2-[2-[(1E,3E,5Z)-5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid chloride
CID 166641754
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid
CID 163581962
3-[3,3-didecyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]indol-1-yl]propanoic acid
CID 76760423
ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate
CID 46204578

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid?
The IUPAC name of 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid (CID 142081905) is 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid is CCO/C=C\C=C/C=C1/N(CCC(=O)O)c2ccccc2C1(C)C.
What is the InChIKey of 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid?
The InChIKey is MDGGUDFSCFBYKE-NNYMVWFUSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-24-15-9-5-6-12-18-20(2,3)16-10-7-8-11-17(16)21(18)14-13-19(22)23/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/b6-5-,15-9-,18-12+.
What are the key properties of 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid?
3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid has a molecular weight of 327.42 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid is sourced from PubChem (CID 142081905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).