ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate

C19H16N2O3 — CID 145493874

IUPACethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)ccc32)cc1
InChIInChI=1S/C19H16N2O3/c1-3-24-19(22)13-4-6-15(7-5-13)21-12-14(11-20)17-10-16(23-2)8-9-18(17)21/h4-10,12H,3H2,1-2H3
InChIKeyQPRMSPUMXWERPB-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.69
Rot. Bonds4

About ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate

ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate (PubChem CID 145493874) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
PubChem CID145493874
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Nameethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)ccc32)cc1
InChIInChI=1S/C19H16N2O3/c1-3-24-19(22)13-4-6-15(7-5-13)21-12-14(11-20)17-10-16(23-2)8-9-18(17)21/h4-10,12H,3H2,1-2H3
InChIKeyQPRMSPUMXWERPB-UHFFFAOYSA-N
XLogP3.69
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
CID 58437453
ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate
CID 58437251
ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate
CID 58437553
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602
4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
CID 58437516
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 71176607
ethyl 1-(4-ethoxycarbonylphenyl)-5-methoxyindole-2-carboxylate
CID 15881356
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate (CID 145493874) is ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)ccc32)cc1.
What is the InChIKey of ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate?
The InChIKey is QPRMSPUMXWERPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-3-24-19(22)13-4-6-15(7-5-13)21-12-14(11-20)17-10-16(23-2)8-9-18(17)21/h4-10,12H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate?
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate has a molecular weight of 320.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate is sourced from PubChem (CID 145493874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).