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

C21H17F4N3O3 — CID 25052001

IUPAC2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCn1c(-c2ccc(NC(=O)OCCF)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H17F4N3O3/c1-2-28-18-11-15(31-21(23,24)25)7-8-16(18)17(12-26)19(28)13-3-5-14(6-4-13)27-20(29)30-10-9-22/h3-8,11H,2,9-10H2,1H3,(H,27,29)
InChIKeySVSDEAZJQVAJIA-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.62
Rot. Bonds6

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

2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 25052001) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
PubChem CID25052001
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCn1c(-c2ccc(NC(=O)OCCF)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H17F4N3O3/c1-2-28-18-11-15(31-21(23,24)25)7-8-16(18)17(12-26)19(28)13-3-5-14(6-4-13)27-20(29)30-10-9-22/h3-8,11H,2,9-10H2,1H3,(H,27,29)
InChIKeySVSDEAZJQVAJIA-UHFFFAOYSA-N
XLogP5.62
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate (CID 25052001) is 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate is CCn1c(-c2ccc(NC(=O)OCCF)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is SVSDEAZJQVAJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-2-28-18-11-15(31-21(23,24)25)7-8-16(18)17(12-26)19(28)13-3-5-14(6-4-13)27-20(29)30-10-9-22/h3-8,11H,2,9-10H2,1H3,(H,27,29).
What are the key properties of 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 435.38 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 25052001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).