ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate

C27H24N2O5 — CID 58437286

IUPACethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCc4ccccc4)cc32)cc1OCOC
InChIInChI=1S/C27H24N2O5/c1-3-32-27(30)24-11-9-21(13-26(24)34-18-31-2)29-16-20(15-28)23-12-10-22(14-25(23)29)33-17-19-7-5-4-6-8-19/h4-14,16H,3,17-18H2,1-2H3
InChIKeyZOFUMQSZHNNBJK-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.24
Rot. Bonds9

About ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate

ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate (PubChem CID 58437286) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
PubChem CID58437286
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Nameethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCc4ccccc4)cc32)cc1OCOC
InChIInChI=1S/C27H24N2O5/c1-3-32-27(30)24-11-9-21(13-26(24)34-18-31-2)29-16-20(15-28)23-12-10-22(14-25(23)29)33-17-19-7-5-4-6-8-19/h4-14,16H,3,17-18H2,1-2H3
InChIKeyZOFUMQSZHNNBJK-UHFFFAOYSA-N
XLogP5.24
TPSA82.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333
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-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477595
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 139963681
4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid
CID 141420239
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-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
CID 58437505
methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 139963868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate (CID 58437286) is ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCc4ccccc4)cc32)cc1OCOC.
What is the InChIKey of ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate?
The InChIKey is ZOFUMQSZHNNBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-32-27(30)24-11-9-21(13-26(24)34-18-31-2)29-16-20(15-28)23-12-10-22(14-25(23)29)33-17-19-7-5-4-6-8-19/h4-14,16H,3,17-18H2,1-2H3.
What are the key properties of ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate?
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate has a molecular weight of 456.50 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 58437286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).