2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid

C25H22N2O4 — CID 69228500

IUPAC2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid
SMILESCC(c1ccc(Oc2ccc(C=C3C(=O)Nc4ccccc43)cc2)cc1)C(N)C(=O)O
InChIInChI=1S/C25H22N2O4/c1-15(23(26)25(29)30)17-8-12-19(13-9-17)31-18-10-6-16(7-11-18)14-21-20-4-2-3-5-22(20)27-24(21)28/h2-15,23H,26H2,1H3,(H,27,28)(H,29,30)
InChIKeyWHVYVFQBNKJBBN-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.49
Rot. Bonds6

About 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid

2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid (PubChem CID 69228500) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid
PubChem CID69228500
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid
SMILESCC(c1ccc(Oc2ccc(C=C3C(=O)Nc4ccccc43)cc2)cc1)C(N)C(=O)O
InChIInChI=1S/C25H22N2O4/c1-15(23(26)25(29)30)17-8-12-19(13-9-17)31-18-10-6-16(7-11-18)14-21-20-4-2-3-5-22(20)27-24(21)28/h2-15,23H,26H2,1H3,(H,27,28)(H,29,30)
InChIKeyWHVYVFQBNKJBBN-UHFFFAOYSA-N
XLogP4.49
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(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
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
(3E)-3-[[4-(methoxyamino)phenyl]methylidene]-1H-indol-2-one
CID 134593398
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
methyl (2S)-2-(chloroamino)-3-[4-[2-fluoro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89220550
3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 166611229
methyl (2R)-2-(chloroamino)-3-[4-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89220545
methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 25217533
(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
CID 18646190

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid (CID 69228500) is 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid is CC(c1ccc(Oc2ccc(C=C3C(=O)Nc4ccccc43)cc2)cc1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid?
The InChIKey is WHVYVFQBNKJBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15(23(26)25(29)30)17-8-12-19(13-9-17)31-18-10-6-16(7-11-18)14-21-20-4-2-3-5-22(20)27-24(21)28/h2-15,23H,26H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid?
2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid has a molecular weight of 414.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]butanoic acid is sourced from PubChem (CID 69228500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).