ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate

C20H17N3O3 — CID 57089788

IUPACethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H17N3O3/c1-2-26-20(25)18-11-15-5-3-4-6-17(15)23(18)13-19(24)22-16-9-7-14(12-21)8-10-16/h3-11H,2,13H2,1H3,(H,22,24)
InChIKeyLZTSMRWSOGNZHO-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.33
Rot. Bonds5

About ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate

ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate (PubChem CID 57089788) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
PubChem CID57089788
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Nameethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H17N3O3/c1-2-26-20(25)18-11-15-5-3-4-6-17(15)23(18)13-19(24)22-16-9-7-14(12-21)8-10-16/h3-11H,2,13H2,1H3,(H,22,24)
InChIKeyLZTSMRWSOGNZHO-UHFFFAOYSA-N
XLogP3.33
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate (CID 57089788) is ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate?
The InChIKey is LZTSMRWSOGNZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-2-26-20(25)18-11-15-5-3-4-6-17(15)23(18)13-19(24)22-16-9-7-14(12-21)8-10-16/h3-11H,2,13H2,1H3,(H,22,24).
What are the key properties of ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate?
ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate is sourced from PubChem (CID 57089788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).