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

C21H22FN3O3S — CID 58694370

IUPACN-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OCCF)cc21
InChIInChI=1S/C21H22FN3O3S/c1-3-25-20-13-17(28-12-11-22)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)24-29(26,27)4-2/h5-10,13,24H,3-4,11-12H2,1-2H3
InChIKeyLISNTDJLTBTWKG-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.31
Rot. Bonds8

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

N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide (PubChem CID 58694370) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide
PubChem CID58694370
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OCCF)cc21
InChIInChI=1S/C21H22FN3O3S/c1-3-25-20-13-17(28-12-11-22)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)24-29(26,27)4-2/h5-10,13,24H,3-4,11-12H2,1-2H3
InChIKeyLISNTDJLTBTWKG-UHFFFAOYSA-N
XLogP4.31
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide (CID 58694370) is N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide is CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OCCF)cc21.
What is the InChIKey of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is LISNTDJLTBTWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-25-20-13-17(28-12-11-22)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)24-29(26,27)4-2/h5-10,13,24H,3-4,11-12H2,1-2H3.
What are the key properties of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide?
N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 415.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 58694370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).