2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid

C24H23N3O6 — CID 74368358

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid
SMILESO=C(CCCCc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1)NO
InChIInChI=1S/C24H23N3O6/c28-21(26-33)8-4-1-5-14-9-10-19-18(11-14)15(13-25-19)12-20(24(31)32)27-22(29)16-6-2-3-7-17(16)23(27)30/h2-3,6-7,9-11,13,20,25,33H,1,4-5,8,12H2,(H,26,28)(H,31,32)
InChIKeyXPDUPOXFIDBWJT-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.68
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid

2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid (PubChem CID 74368358) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid
PubChem CID74368358
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid
SMILESO=C(CCCCc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1)NO
InChIInChI=1S/C24H23N3O6/c28-21(26-33)8-4-1-5-14-9-10-19-18(11-14)15(13-25-19)12-20(24(31)32)27-22(29)16-6-2-3-7-17(16)23(27)30/h2-3,6-7,9-11,13,20,25,33H,1,4-5,8,12H2,(H,26,28)(H,31,32)
InChIKeyXPDUPOXFIDBWJT-UHFFFAOYSA-N
XLogP2.68
TPSA139.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate
CID 24936412
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355
2-(1,3-dioxo-5,6-dihydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 57369710
methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 143645845
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
CID 101249353
N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 23938574
5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid
CID 59808943
2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid
CID 76703678
N-hydroxy-6-phenylhexanamide;thiohydroxylamine
CID 142086803
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid (CID 74368358) is 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid is O=C(CCCCc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1)NO.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is XPDUPOXFIDBWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c28-21(26-33)8-4-1-5-14-9-10-19-18(11-14)15(13-25-19)12-20(24(31)32)27-22(29)16-6-2-3-7-17(16)23(27)30/h2-3,6-7,9-11,13,20,25,33H,1,4-5,8,12H2,(H,26,28)(H,31,32).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid?
2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 449.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 74368358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).