N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide

C25H25BrN4O3 — CID 146630748

About N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide

N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide (PubChem CID 146630748) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide
• PubChem CID: 146630748
• Molecular Formula: C25H25BrN4O3
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2cc(CC(=O)NCc3ccccc3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C25H25BrN4O3/c1-2-25(33)30-14-20(15-30)28-24(32)16-29-13-18(21-11-19(26)8-9-22(21)29)10-23(31)27-12-17-6-4-3-5-7-17/h2-9,11,13,20H,1,10,12,14-16H2,(H,27,31)(H,28,32)
• InChIKey: DZKYXNQUFWQCKE-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide?

The IUPAC name of N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide (CID 146630748) is N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide?

The canonical SMILES for N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(CC(=O)NCc3ccccc3)c3cc(Br)ccc32)C1.

What is the InChIKey of N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide?

The InChIKey is DZKYXNQUFWQCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-2-25(33)30-14-20(15-30)28-24(32)16-29-13-18(21-11-19(26)8-9-22(21)29)10-23(31)27-12-17-6-4-3-5-7-17/h2-9,11,13,20H,1,10,12,14-16H2,(H,27,31)(H,28,32).

What are the key properties of N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide?

N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide has a molecular weight of 509.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide is sourced from PubChem (CID 146630748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).