methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate

C26H23ClN2O5 — CID 89220545

About methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate

methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate (PubChem CID 89220545) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
• PubChem CID: 89220545
• Molecular Formula: C26H23ClN2O5
• Molecular Weight: 478.93 g/mol
• Exact Mass: 478.13
• IUPAC Name: methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2OC)cc1)NCl
• InChI: InChI=1S/C26H23ClN2O5/c1-32-24-15-17(13-20-19-5-3-4-6-21(19)28-25(20)30)9-12-23(24)34-18-10-7-16(8-11-18)14-22(29-27)26(31)33-2/h3-13,15,22,29H,14H2,1-2H3,(H,28,30)/b20-13+/t22-/m1/s1
• InChIKey: KCGFGAPKOQUQLO-WVWKGNOCSA-N
• XLogP: 4.81
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.93
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?

The IUPAC name of methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate (CID 89220545) is methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?

The canonical SMILES for methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate is COC(=O)[C@@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2OC)cc1)NCl.

What is the InChIKey of methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?

The InChIKey is KCGFGAPKOQUQLO-WVWKGNOCSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-32-24-15-17(13-20-19-5-3-4-6-21(19)28-25(20)30)9-12-23(24)34-18-10-7-16(8-11-18)14-22(29-27)26(31)33-2/h3-13,15,22,29H,14H2,1-2H3,(H,28,30)/b20-13+/t22-/m1/s1.

What are the key properties of methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?

methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate has a molecular weight of 478.93 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 89220545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).