N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide

C19H17ClF3N3O — CID 89024453

IUPACN-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide
SMILESCCn1c(-c2cccc(NC(=O)CCl)c2)c(N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17ClF3N3O/c1-2-26-15-9-12(19(21,22)23)6-7-14(15)17(24)18(26)11-4-3-5-13(8-11)25-16(27)10-20/h3-9H,2,10,24H2,1H3,(H,25,27)
InChIKeyYAVXCMDCWXGFGY-UHFFFAOYSA-N
MW395.81 g/mol
LogP5.11
Rot. Bonds4

About N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide

N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide (PubChem CID 89024453) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide
PubChem CID89024453
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC NameN-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide
SMILESCCn1c(-c2cccc(NC(=O)CCl)c2)c(N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17ClF3N3O/c1-2-26-15-9-12(19(21,22)23)6-7-14(15)17(24)18(26)11-4-3-5-13(8-11)25-16(27)10-20/h3-9H,2,10,24H2,1H3,(H,25,27)
InChIKeyYAVXCMDCWXGFGY-UHFFFAOYSA-N
XLogP5.11
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.81
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide?
The IUPAC name of N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide (CID 89024453) is N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide?
The canonical SMILES for N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide is CCn1c(-c2cccc(NC(=O)CCl)c2)c(N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide?
The InChIKey is YAVXCMDCWXGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-2-26-15-9-12(19(21,22)23)6-7-14(15)17(24)18(26)11-4-3-5-13(8-11)25-16(27)10-20/h3-9H,2,10,24H2,1H3,(H,25,27).
What are the key properties of N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide?
N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide has a molecular weight of 395.81 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]-2-chloroacetamide is sourced from PubChem (CID 89024453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).