ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate

C23H24N2O6 — CID 58437255

IUPACethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCOC)cc32)cc1OCOC
InChIInChI=1S/C23H24N2O6/c1-4-29-23(26)20-7-5-17(11-22(20)31-15-28-3)25-14-16(13-24)19-8-6-18(12-21(19)25)30-10-9-27-2/h5-8,11-12,14H,4,9-10,15H2,1-3H3
InChIKeyIBIGSJREJCBHMO-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.69
Rot. Bonds10

About ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate

ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate (PubChem CID 58437255) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
PubChem CID58437255
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCOC)cc32)cc1OCOC
InChIInChI=1S/C23H24N2O6/c1-4-29-23(26)20-7-5-17(11-22(20)31-15-28-3)25-14-16(13-24)19-8-6-18(12-21(19)25)30-10-9-27-2/h5-8,11-12,14H,4,9-10,15H2,1-3H3
InChIKeyIBIGSJREJCBHMO-UHFFFAOYSA-N
XLogP3.69
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate (CID 58437255) is ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCOC)cc32)cc1OCOC.
What is the InChIKey of ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
The InChIKey is IBIGSJREJCBHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-4-29-23(26)20-7-5-17(11-22(20)31-15-28-3)25-14-16(13-24)19-8-6-18(12-21(19)25)30-10-9-27-2/h5-8,11-12,14H,4,9-10,15H2,1-3H3.
What are the key properties of ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate has a molecular weight of 424.45 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 58437255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).