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

C25H21ClN2O4 — CID 25217533

IUPACmethyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)c(Cl)c2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-31-25(30)22(27)12-15-6-9-17(10-7-15)32-18-11-8-16(21(26)14-18)13-20-19-4-2-3-5-23(19)28-24(20)29/h2-11,13-14,22H,12,27H2,1H3,(H,28,29)/b20-13+/t22-/m0/s1
InChIKeyQXSWEUKXLIICPE-IMEWXKHHSA-N
MW448.91 g/mol
LogP4.67
Rot. Bonds6

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

methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate (PubChem CID 25217533) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
PubChem CID25217533
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Namemethyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)c(Cl)c2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-31-25(30)22(27)12-15-6-9-17(10-7-15)32-18-11-8-16(21(26)14-18)13-20-19-4-2-3-5-23(19)28-24(20)29/h2-11,13-14,22H,12,27H2,1H3,(H,28,29)/b20-13+/t22-/m0/s1
InChIKeyQXSWEUKXLIICPE-IMEWXKHHSA-N
XLogP4.67
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 91368033
(2S)-2-amino-3-[4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 59869152
2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 69237217
4-[[4-[3-chloro-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 69050043
methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89220550
methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89220545
methyl 2-amino-3-[4-[3-chloro-4-[(E)-2-[2-(methylamino)phenyl]-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
CID 143291453
methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89191699
3-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
CID 2741418
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 10364693
2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid
CID 69228500

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate (CID 25217533) is methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3/C(=O)Nc4ccccc43)c(Cl)c2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
The InChIKey is QXSWEUKXLIICPE-IMEWXKHHSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-31-25(30)22(27)12-15-6-9-17(10-7-15)32-18-11-8-16(21(26)14-18)13-20-19-4-2-3-5-23(19)28-24(20)29/h2-11,13-14,22H,12,27H2,1H3,(H,28,29)/b20-13+/t22-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate has a molecular weight of 448.91 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 25217533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).