5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide

C26H24BrCl2N3O3 — CID 147338913

About 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide

5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide (PubChem CID 147338913) has the molecular formula C26H24BrCl2N3O3 and a molecular weight of 577.31 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
• PubChem CID: 147338913
• Molecular Formula: C26H24BrCl2N3O3
• Molecular Weight: 577.31 g/mol
• Exact Mass: 575.04
• IUPAC Name: 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)NCCc3ccc(Cl)cc3Cl)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C26H24BrCl2N3O3/c1-2-25(34)32-12-16(13-32)9-20(33)14-31-15-22(21-10-18(27)4-6-24(21)31)26(35)30-8-7-17-3-5-19(28)11-23(17)29/h2-6,10-11,15-16H,1,7-9,12-14H2,(H,30,35)
• InChIKey: DDCDBXMGQCKLID-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.31
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

The IUPAC name of 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide (CID 147338913) is 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

The canonical SMILES for 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide is C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)NCCc3ccc(Cl)cc3Cl)c3cc(Br)ccc32)C1.

What is the InChIKey of 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

The InChIKey is DDCDBXMGQCKLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrCl2N3O3/c1-2-25(34)32-12-16(13-32)9-20(33)14-31-15-22(21-10-18(27)4-6-24(21)31)26(35)30-8-7-17-3-5-19(28)11-23(17)29/h2-6,10-11,15-16H,1,7-9,12-14H2,(H,30,35).

What are the key properties of 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide has a molecular weight of 577.31 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide is sourced from PubChem (CID 147338913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).