2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C26H29BrN6O3 — CID 146631202

About 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146631202) has the molecular formula C26H29BrN6O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146631202
• Molecular Formula: C26H29BrN6O3
• Molecular Weight: 553.46 g/mol
• Exact Mass: 552.15
• IUPAC Name: 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2cc(CC(=O)N3CCC(c4ncc[nH]4)CC3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C26H29BrN6O3/c1-2-24(35)33-14-20(15-33)30-23(34)16-32-13-18(21-12-19(27)3-4-22(21)32)11-25(36)31-9-5-17(6-10-31)26-28-7-8-29-26/h2-4,7-8,12-13,17,20H,1,5-6,9-11,14-16H2,(H,28,29)(H,30,34)
• InChIKey: TWPOMVIHHRWIRK-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The IUPAC name of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146631202) is 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The canonical SMILES for 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(CC(=O)N3CCC(c4ncc[nH]4)CC3)c3cc(Br)ccc32)C1.

What is the InChIKey of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is TWPOMVIHHRWIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O3/c1-2-24(35)33-14-20(15-33)30-23(34)16-32-13-18(21-12-19(27)3-4-22(21)32)11-25(36)31-9-5-17(6-10-31)26-28-7-8-29-26/h2-4,7-8,12-13,17,20H,1,5-6,9-11,14-16H2,(H,28,29)(H,30,34).

What are the key properties of 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 553.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146631202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).