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

C25H20ClFN2O4 — CID 89220550

IUPACmethyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2F)cc1)NCl
InChIInChI=1S/C25H20ClFN2O4/c1-32-25(31)22(29-26)14-15-6-9-17(10-7-15)33-23-11-8-16(13-20(23)27)12-19-18-4-2-3-5-21(18)28-24(19)30/h2-13,22,29H,14H2,1H3,(H,28,30)/b19-12+/t22-/m0/s1
InChIKeyJNFRTRQATMULME-PSXBWXLBSA-N
MW466.90 g/mol
LogP4.94
Rot. Bonds7

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

methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate (PubChem CID 89220550) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
PubChem CID89220550
Molecular FormulaC25H20ClFN2O4
Molecular Weight466.90 g/mol
Exact Mass466.11
IUPAC Namemethyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2F)cc1)NCl
InChIInChI=1S/C25H20ClFN2O4/c1-32-25(31)22(29-26)14-15-6-9-17(10-7-15)33-23-11-8-16(13-20(23)27)12-19-18-4-2-3-5-21(18)28-24(19)30/h2-13,22,29H,14H2,1H3,(H,28,30)/b19-12+/t22-/m0/s1
InChIKeyJNFRTRQATMULME-PSXBWXLBSA-N
XLogP4.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate (CID 89220550) is methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2F)cc1)NCl.
What is the InChIKey of methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
The InChIKey is JNFRTRQATMULME-PSXBWXLBSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c1-32-25(31)22(29-26)14-15-6-9-17(10-7-15)33-23-11-8-16(13-20(23)27)12-19-18-4-2-3-5-21(18)28-24(19)30/h2-13,22,29H,14H2,1H3,(H,28,30)/b19-12+/t22-/m0/s1.
What are the key properties of methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate has a molecular weight of 466.90 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 89220550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).