ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate

C21H18F3N3O3 — CID 25052000

IUPACethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1
InChIInChI=1S/C21H18F3N3O3/c1-3-27-18-11-15(30-21(22,23)24)9-10-16(18)17(12-25)19(27)13-5-7-14(8-6-13)26-20(28)29-4-2/h5-11H,3-4H2,1-2H3,(H,26,28)
InChIKeyREFVAQHGYYBAGD-UHFFFAOYSA-N
MW417.39 g/mol
LogP5.67
Rot. Bonds5

About ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate

ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 25052000) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
PubChem CID25052000
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Nameethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1
InChIInChI=1S/C21H18F3N3O3/c1-3-27-18-11-15(30-21(22,23)24)9-10-16(18)17(12-25)19(27)13-5-7-14(8-6-13)26-20(28)29-4-2/h5-11H,3-4H2,1-2H3,(H,26,28)
InChIKeyREFVAQHGYYBAGD-UHFFFAOYSA-N
XLogP5.67
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate (CID 25052000) is ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1.
What is the InChIKey of ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is REFVAQHGYYBAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-3-27-18-11-15(30-21(22,23)24)9-10-16(18)17(12-25)19(27)13-5-7-14(8-6-13)26-20(28)29-4-2/h5-11H,3-4H2,1-2H3,(H,26,28).
What are the key properties of ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 417.39 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 25052000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).