ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate

C24H24N2O7 — CID 58437346

IUPACethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCOC(C)=O)cc32)cc1OCOC
InChIInChI=1S/C24H24N2O7/c1-4-30-24(28)21-7-5-18(11-23(21)33-15-29-3)26-14-17(13-25)20-8-6-19(12-22(20)26)32-10-9-31-16(2)27/h5-8,11-12,14H,4,9-10,15H2,1-3H3
InChIKeyZRONZOROZHGGLG-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.60
Rot. Bonds10

About ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate

ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate (PubChem CID 58437346) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
PubChem CID58437346
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Nameethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCOC(C)=O)cc32)cc1OCOC
InChIInChI=1S/C24H24N2O7/c1-4-30-24(28)21-7-5-18(11-23(21)33-15-29-3)26-14-17(13-25)20-8-6-19(12-22(20)26)32-10-9-31-16(2)27/h5-8,11-12,14H,4,9-10,15H2,1-3H3
InChIKeyZRONZOROZHGGLG-UHFFFAOYSA-N
XLogP3.60
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437531
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477595
ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477991
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid
CID 141420239
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
CID 145493914
ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59478105
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate (CID 58437346) is ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCOC(C)=O)cc32)cc1OCOC.
What is the InChIKey of ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate?
The InChIKey is ZRONZOROZHGGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-4-30-24(28)21-7-5-18(11-23(21)33-15-29-3)26-14-17(13-25)20-8-6-19(12-22(20)26)32-10-9-31-16(2)27/h5-8,11-12,14H,4,9-10,15H2,1-3H3.
What are the key properties of ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate?
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate has a molecular weight of 452.46 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 58437346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).