2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C22H18BrF2N3O2 — CID 146630707

IUPAC2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3ccc(F)cc3F)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H18BrF2N3O2/c1-2-22(30)28-9-15(10-28)26-21(29)12-27-11-18(16-5-4-14(24)8-19(16)25)17-7-13(23)3-6-20(17)27/h2-8,11,15H,1,9-10,12H2,(H,26,29)
InChIKeyVVLNIBQIUNJLOF-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.86
Rot. Bonds5

About 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630707) has the molecular formula C22H18BrF2N3O2 and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630707
Molecular FormulaC22H18BrF2N3O2
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC Name2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3ccc(F)cc3F)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H18BrF2N3O2/c1-2-22(30)28-9-15(10-28)26-21(29)12-27-11-18(16-5-4-14(24)8-19(16)25)17-7-13(23)3-6-20(17)27/h2-8,11,15H,1,9-10,12H2,(H,26,29)
InChIKeyVVLNIBQIUNJLOF-UHFFFAOYSA-N
XLogP3.86
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630707) is 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(-c3ccc(F)cc3F)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is VVLNIBQIUNJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N3O2/c1-2-22(30)28-9-15(10-28)26-21(29)12-27-11-18(16-5-4-14(24)8-19(16)25)17-7-13(23)3-6-20(17)27/h2-8,11,15H,1,9-10,12H2,(H,26,29).
What are the key properties of 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 474.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(2,4-difluorophenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).