ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate

C20H18N2O3 — CID 58437453

IUPACethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)c(C)cc32)cc1
InChIInChI=1S/C20H18N2O3/c1-4-25-20(23)14-5-7-16(8-6-14)22-12-15(11-21)17-10-19(24-3)13(2)9-18(17)22/h5-10,12H,4H2,1-3H3
InChIKeyJTNKWGHNBVJZEJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.00
Rot. Bonds4

About ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate

ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate (PubChem CID 58437453) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
PubChem CID58437453
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Nameethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)c(C)cc32)cc1
InChIInChI=1S/C20H18N2O3/c1-4-25-20(23)14-5-7-16(8-6-14)22-12-15(11-21)17-10-19(24-3)13(2)9-18(17)22/h5-10,12H,4H2,1-3H3
InChIKeyJTNKWGHNBVJZEJ-UHFFFAOYSA-N
XLogP4.00
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
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
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
CID 145493914
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 71176607
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate (CID 58437453) is ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(OC)c(C)cc32)cc1.
What is the InChIKey of ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate?
The InChIKey is JTNKWGHNBVJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-4-25-20(23)14-5-7-16(8-6-14)22-12-15(11-21)17-10-19(24-3)13(2)9-18(17)22/h5-10,12H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate?
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate has a molecular weight of 334.38 g/mol, XLogP of 4.00, 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-methoxy-6-methylindol-1-yl)benzoate is sourced from PubChem (CID 58437453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).