5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid

C16H15Cl2NO4 — CID 54419962

IUPAC5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid
SMILESCOCCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C16H15Cl2NO4/c1-22-5-6-23-15(16(20)21)4-2-3-11-7-10-8-12(17)13(18)9-14(10)19-11/h2-4,7-9,19H,5-6H2,1H3,(H,20,21)
InChIKeyWACJCVXENYLQJF-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.12
Rot. Bonds7

About 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid

5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid (PubChem CID 54419962) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid
PubChem CID54419962
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid
SMILESCOCCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)O
InChIInChI=1S/C16H15Cl2NO4/c1-22-5-6-23-15(16(20)21)4-2-3-11-7-10-8-12(17)13(18)9-14(10)19-11/h2-4,7-9,19H,5-6H2,1H3,(H,20,21)
InChIKeyWACJCVXENYLQJF-UHFFFAOYSA-N
XLogP4.12
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid?
The IUPAC name of 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid (CID 54419962) is 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid.
What is the SMILES notation for 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid?
The canonical SMILES for 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid is COCCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)O.
What is the InChIKey of 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid?
The InChIKey is WACJCVXENYLQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-22-5-6-23-15(16(20)21)4-2-3-11-7-10-8-12(17)13(18)9-14(10)19-11/h2-4,7-9,19H,5-6H2,1H3,(H,20,21).
What are the key properties of 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid?
5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid has a molecular weight of 356.21 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoic acid is sourced from PubChem (CID 54419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).