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

C19H16N2O2 — CID 59224858

IUPACethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(C)ccc32)cc1
InChIInChI=1S/C19H16N2O2/c1-3-23-19(22)14-5-7-16(8-6-14)21-12-15(11-20)17-10-13(2)4-9-18(17)21/h4-10,12H,3H2,1-2H3
InChIKeyCZDLBQFZGRKQBY-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.99
Rot. Bonds3

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

ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate (PubChem CID 59224858) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
PubChem CID59224858
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Nameethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(C)ccc32)cc1
InChIInChI=1S/C19H16N2O2/c1-3-23-19(22)14-5-7-16(8-6-14)21-12-15(11-20)17-10-13(2)4-9-18(17)21/h4-10,12H,3H2,1-2H3
InChIKeyCZDLBQFZGRKQBY-UHFFFAOYSA-N
XLogP3.99
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate (CID 59224858) is ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(C)ccc32)cc1.
What is the InChIKey of ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate?
The InChIKey is CZDLBQFZGRKQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-3-23-19(22)14-5-7-16(8-6-14)21-12-15(11-20)17-10-13(2)4-9-18(17)21/h4-10,12H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate?
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate has a molecular weight of 304.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate is sourced from PubChem (CID 59224858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).