methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate

C15H13Cl2NO3 — CID 10806018

IUPACmethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC
InChIInChI=1S/C15H13Cl2NO3/c1-20-14(15(19)21-2)5-3-4-10-6-9-7-11(16)12(17)8-13(9)18-10/h3-8,18H,1-2H3/b4-3+,14-5-
InChIKeyVUONTIGZNJVBHV-WLXMHCNISA-N
MW326.18 g/mol
LogP4.19
Rot. Bonds4

About methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate

methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate (PubChem CID 10806018) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate
PubChem CID10806018
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Namemethyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC
InChIInChI=1S/C15H13Cl2NO3/c1-20-14(15(19)21-2)5-3-4-10-6-9-7-11(16)12(17)8-13(9)18-10/h3-8,18H,1-2H3/b4-3+,14-5-
InChIKeyVUONTIGZNJVBHV-WLXMHCNISA-N
XLogP4.19
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate (CID 10806018) is methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate is COC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC.
What is the InChIKey of methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate?
The InChIKey is VUONTIGZNJVBHV-WLXMHCNISA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-20-14(15(19)21-2)5-3-4-10-6-9-7-11(16)12(17)8-13(9)18-10/h3-8,18H,1-2H3/b4-3+,14-5-.
What are the key properties of methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate?
methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate has a molecular weight of 326.18 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienoate is sourced from PubChem (CID 10806018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).