2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C16H15BrFN3O2 — CID 146630521

IUPAC2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2ccc3c(F)c(Br)ccc32)C1
InChIInChI=1S/C16H15BrFN3O2/c1-2-15(23)21-7-10(8-21)19-14(22)9-20-6-5-11-13(20)4-3-12(17)16(11)18/h2-6,10H,1,7-9H2,(H,19,22)
InChIKeyGORNLASWVHHDAH-UHFFFAOYSA-N
MW380.22 g/mol
LogP2.06
Rot. Bonds4

About 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630521) has the molecular formula C16H15BrFN3O2 and a molecular weight of 380.22 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630521
Molecular FormulaC16H15BrFN3O2
Molecular Weight380.22 g/mol
Exact Mass379.03
IUPAC Name2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2ccc3c(F)c(Br)ccc32)C1
InChIInChI=1S/C16H15BrFN3O2/c1-2-15(23)21-7-10(8-21)19-14(22)9-20-6-5-11-13(20)4-3-12(17)16(11)18/h2-6,10H,1,7-9H2,(H,19,22)
InChIKeyGORNLASWVHHDAH-UHFFFAOYSA-N
XLogP2.06
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 52.06
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-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630521) is 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2ccc3c(F)c(Br)ccc32)C1.
What is the InChIKey of 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is GORNLASWVHHDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O2/c1-2-15(23)21-7-10(8-21)19-14(22)9-20-6-5-11-13(20)4-3-12(17)16(11)18/h2-6,10H,1,7-9H2,(H,19,22).
What are the key properties of 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 380.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).