5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide

C28H29Cl2N3O4 — CID 159515998

About 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide

5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide (PubChem CID 159515998) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
• PubChem CID: 159515998
• Molecular Formula: C28H29Cl2N3O4
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.15
• IUPAC Name: 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)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)NCCOc3c(C)cccc3C)c3cc(Cl)cc(Cl)c32)C1
• InChI: InChI=1S/C28H29Cl2N3O4/c1-4-25(35)32-13-19(14-32)10-21(34)15-33-16-23(22-11-20(29)12-24(30)26(22)33)28(36)31-8-9-37-27-17(2)6-5-7-18(27)3/h4-7,11-12,16,19H,1,8-10,13-15H2,2-3H3,(H,31,36)
• InChIKey: VTMFELLAKOKYEC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

The IUPAC name of 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide (CID 159515998) is 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide.

What is the SMILES notation for 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

The canonical SMILES for 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)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)NCCOc3c(C)cccc3C)c3cc(Cl)cc(Cl)c32)C1.

What is the InChIKey of 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

The InChIKey is VTMFELLAKOKYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-4-25(35)32-13-19(14-32)10-21(34)15-33-16-23(22-11-20(29)12-24(30)26(22)33)28(36)31-8-9-37-27-17(2)6-5-7-18(27)3/h4-7,11-12,16,19H,1,8-10,13-15H2,2-3H3,(H,31,36).

What are the key properties of 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?

5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide has a molecular weight of 542.46 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide is sourced from PubChem (CID 159515998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).