ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate

C18H19Cl2NO4 — CID 139843053

IUPACethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OCCOC
InChIInChI=1S/C18H19Cl2NO4/c1-3-24-18(22)17(25-8-7-23-2)6-4-5-13-9-12-10-14(19)15(20)11-16(12)21-13/h4-6,9-11,21H,3,7-8H2,1-2H3/b5-4+,17-6-
InChIKeyRKLUGGACWLPTAO-INCRNZDESA-N
MW384.26 g/mol
LogP4.60
Rot. Bonds8

About ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate

ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate (PubChem CID 139843053) has the molecular formula C18H19Cl2NO4 and a molecular weight of 384.26 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate
PubChem CID139843053
Molecular FormulaC18H19Cl2NO4
Molecular Weight384.26 g/mol
Exact Mass383.07
IUPAC Nameethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OCCOC
InChIInChI=1S/C18H19Cl2NO4/c1-3-24-18(22)17(25-8-7-23-2)6-4-5-13-9-12-10-14(19)15(20)11-16(12)21-13/h4-6,9-11,21H,3,7-8H2,1-2H3/b5-4+,17-6-
InChIKeyRKLUGGACWLPTAO-INCRNZDESA-N
XLogP4.60
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate (CID 139843053) is ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate is CCOC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OCCOC.
What is the InChIKey of ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate?
The InChIKey is RKLUGGACWLPTAO-INCRNZDESA-N. The full InChI is InChI=1S/C18H19Cl2NO4/c1-3-24-18(22)17(25-8-7-23-2)6-4-5-13-9-12-10-14(19)15(20)11-16(12)21-13/h4-6,9-11,21H,3,7-8H2,1-2H3/b5-4+,17-6-.
What are the key properties of ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate?
ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate has a molecular weight of 384.26 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-(2-methoxyethoxy)penta-2,4-dienoate is sourced from PubChem (CID 139843053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).