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

C23H22N2O7 — CID 58437333

IUPACethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCC(=O)OC)cc32)cc1OCOC
InChIInChI=1S/C23H22N2O7/c1-4-30-23(27)19-7-5-16(9-21(19)32-14-28-2)25-12-15(11-24)18-8-6-17(10-20(18)25)31-13-22(26)29-3/h5-10,12H,4,13-14H2,1-3H3
InChIKeyQGEACYMYJAZTTB-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.21
Rot. Bonds9

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

ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate (PubChem CID 58437333) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
PubChem CID58437333
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Nameethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCC(=O)OC)cc32)cc1OCOC
InChIInChI=1S/C23H22N2O7/c1-4-30-23(27)19-7-5-16(9-21(19)32-14-28-2)25-12-15(11-24)18-8-6-17(10-20(18)25)31-13-22(26)29-3/h5-10,12H,4,13-14H2,1-3H3
InChIKeyQGEACYMYJAZTTB-UHFFFAOYSA-N
XLogP3.21
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437531
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
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
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
CID 58437453
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
CID 145493914
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate (CID 58437333) is ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCC(=O)OC)cc32)cc1OCOC.
What is the InChIKey of ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
The InChIKey is QGEACYMYJAZTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-30-23(27)19-7-5-16(9-21(19)32-14-28-2)25-12-15(11-24)18-8-6-17(10-20(18)25)31-13-22(26)29-3/h5-10,12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate?
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate has a molecular weight of 438.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 58437333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).