2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C18H18F3N3O2 — CID 146630932

IUPAC2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C)c3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C18H18F3N3O2/c1-3-17(26)24-8-13(9-24)22-16(25)10-23-7-11(2)14-6-12(18(19,20)21)4-5-15(14)23/h3-7,13H,1,8-10H2,2H3,(H,22,25)
InChIKeyKBJZYASTCLDGAT-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.48
Rot. Bonds4

About 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630932) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630932
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C)c3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C18H18F3N3O2/c1-3-17(26)24-8-13(9-24)22-16(25)10-23-7-11(2)14-6-12(18(19,20)21)4-5-15(14)23/h3-7,13H,1,8-10H2,2H3,(H,22,25)
InChIKeyKBJZYASTCLDGAT-UHFFFAOYSA-N
XLogP2.48
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-iodo-5-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630660
2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630490
2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630713
2-(5-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146631220
N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide
CID 146630748
2-(6-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630662
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630468
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide
CID 146630689
2-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630681
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide
CID 146630838
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide
CID 160779326

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630932) is 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C)c3cc(C(F)(F)F)ccc32)C1.
What is the InChIKey of 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is KBJZYASTCLDGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-3-17(26)24-8-13(9-24)22-16(25)10-23-7-11(2)14-6-12(18(19,20)21)4-5-15(14)23/h3-7,13H,1,8-10H2,2H3,(H,22,25).
What are the key properties of 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 365.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).