N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide

C20H16ClF2N3O2 — CID 24983676

IUPACN-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCn2c(C(F)F)cc3c(Cl)c(C#N)ccc32)cc1
InChIInChI=1S/C20H16ClF2N3O2/c1-12(27)25-14-3-5-15(6-4-14)28-9-8-26-17-7-2-13(11-24)19(21)16(17)10-18(26)20(22)23/h2-7,10,20H,8-9H2,1H3,(H,25,27)
InChIKeyOPIRFXWECSNXTB-UHFFFAOYSA-N
MW403.82 g/mol
LogP5.14
Rot. Bonds6

About N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide

N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide (PubChem CID 24983676) has the molecular formula C20H16ClF2N3O2 and a molecular weight of 403.82 g/mol. Its IUPAC name is N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide
PubChem CID24983676
Molecular FormulaC20H16ClF2N3O2
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC NameN-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCn2c(C(F)F)cc3c(Cl)c(C#N)ccc32)cc1
InChIInChI=1S/C20H16ClF2N3O2/c1-12(27)25-14-3-5-15(6-4-14)28-9-8-26-17-7-2-13(11-24)19(21)16(17)10-18(26)20(22)23/h2-7,10,20H,8-9H2,1H3,(H,25,27)
InChIKeyOPIRFXWECSNXTB-UHFFFAOYSA-N
XLogP5.14
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.82
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide (CID 24983676) is N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCn2c(C(F)F)cc3c(Cl)c(C#N)ccc32)cc1.
What is the InChIKey of N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide?
The InChIKey is OPIRFXWECSNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O2/c1-12(27)25-14-3-5-15(6-4-14)28-9-8-26-17-7-2-13(11-24)19(21)16(17)10-18(26)20(22)23/h2-7,10,20H,8-9H2,1H3,(H,25,27).
What are the key properties of N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide?
N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide has a molecular weight of 403.82 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-chloro-5-cyano-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide is sourced from PubChem (CID 24983676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).