methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate

C26H21F3N2O4 — CID 91368033

About methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate

methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate (PubChem CID 91368033) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
• PubChem CID: 91368033
• Molecular Formula: C26H21F3N2O4
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.15
• IUPAC Name: methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](N)Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccccc43)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C26H21F3N2O4/c1-34-25(33)22(30)12-15-6-9-17(10-7-15)35-18-11-8-16(21(14-18)26(27,28)29)13-20-19-4-2-3-5-23(19)31-24(20)32/h2-11,13-14,22H,12,30H2,1H3,(H,31,32)/t22-/m1/s1
• InChIKey: CKTGXRHOIABUNN-JOCHJYFZSA-N
• XLogP: 5.03
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate (CID 91368033) is methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate is COC(=O)[C@H](N)Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccccc43)c(C(F)(F)F)c2)cc1.

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

The InChIKey is CKTGXRHOIABUNN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-34-25(33)22(30)12-15-6-9-17(10-7-15)35-18-11-8-16(21(14-18)26(27,28)29)13-20-19-4-2-3-5-23(19)31-24(20)32/h2-11,13-14,22H,12,30H2,1H3,(H,31,32)/t22-/m1/s1.

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

methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate has a molecular weight of 482.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 91368033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).