methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate

C25H25N3O6 — CID 24936412

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(CCCCC(=O)NO)cc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H25N3O6/c1-34-25(32)21(28-23(30)17-7-3-4-8-18(17)24(28)31)13-16-14-26-20-11-10-15(12-19(16)20)6-2-5-9-22(29)27-33/h3-4,7-8,10-12,14,21,26,33H,2,5-6,9,13H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyIACMCTUQDIBTSY-NRFANRHFSA-N
MW463.49 g/mol
LogP2.77
Rot. Bonds9

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate (PubChem CID 24936412) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate
PubChem CID24936412
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(CCCCC(=O)NO)cc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H25N3O6/c1-34-25(32)21(28-23(30)17-7-3-4-8-18(17)24(28)31)13-16-14-26-20-11-10-15(12-19(16)20)6-2-5-9-22(29)27-33/h3-4,7-8,10-12,14,21,26,33H,2,5-6,9,13H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyIACMCTUQDIBTSY-NRFANRHFSA-N
XLogP2.77
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid
CID 74368358
methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 143645845
5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid
CID 59808943
2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355
methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 156634951
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate (CID 24936412) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccc(CCCCC(=O)NO)cc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate?
The InChIKey is IACMCTUQDIBTSY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-34-25(32)21(28-23(30)17-7-3-4-8-18(17)24(28)31)13-16-14-26-20-11-10-15(12-19(16)20)6-2-5-9-22(29)27-33/h3-4,7-8,10-12,14,21,26,33H,2,5-6,9,13H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate has a molecular weight of 463.49 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 24936412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).