2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid

C21H17N3O7 — CID 151136324

IUPAC2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc(C(O)CC2c3ccccc3-c3cncn32)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O7/c25-18(8-16-12-3-1-2-4-13(12)17-9-22-10-23(16)17)11-5-6-15(24(30)31)14(7-11)19(20(26)27)21(28)29/h1-7,9-10,16,18-19,25H,8H2,(H,26,27)(H,28,29)
InChIKeyMVGYXUDOLJNWBF-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.74
Rot. Bonds7

About 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid

2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid (PubChem CID 151136324) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid.

Molecular Properties

Compound Name2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid
PubChem CID151136324
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cc(C(O)CC2c3ccccc3-c3cncn32)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O7/c25-18(8-16-12-3-1-2-4-13(12)17-9-22-10-23(16)17)11-5-6-15(24(30)31)14(7-11)19(20(26)27)21(28)29/h1-7,9-10,16,18-19,25H,8H2,(H,26,27)(H,28,29)
InChIKeyMVGYXUDOLJNWBF-UHFFFAOYSA-N
XLogP2.74
TPSA155.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2-phenyl-1-benzofuran-5-yl)ethanol
CID 134339562
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 142300346
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1H-imidazol-2-yl)ethanol
CID 66558971
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-nitrosoethyl]aniline
CID 118857926
(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 122499160
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874445
N-[4-hydroxy-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]benzamide
CID 118639298
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone
CID 122628175
2-(2-nitrophenyl)propanedioic acid
CID 18413218
N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide
CID 145402359
N-tert-butyl-4-[2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxamide
CID 135229011
N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 145402393

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid?
The IUPAC name of 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid (CID 151136324) is 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid.
What is the SMILES notation for 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid?
The canonical SMILES for 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid is O=C(O)C(C(=O)O)c1cc(C(O)CC2c3ccccc3-c3cncn32)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid?
The InChIKey is MVGYXUDOLJNWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7/c25-18(8-16-12-3-1-2-4-13(12)17-9-22-10-23(16)17)11-5-6-15(24(30)31)14(7-11)19(20(26)27)21(28)29/h1-7,9-10,16,18-19,25H,8H2,(H,26,27)(H,28,29).
What are the key properties of 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid?
2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid has a molecular weight of 423.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-nitrophenyl]propanedioic acid is sourced from PubChem (CID 151136324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).