2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione

C26H17N3O7 — CID 22569393

IUPAC2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESCC(=O)n1c(O)c(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H17N3O7/c1-14(30)28-21-11-10-17(29(35)36)12-20(21)22(26(28)34)23(31)16-8-6-15(7-9-16)13-27-24(32)18-4-2-3-5-19(18)25(27)33/h2-12,34H,13H2,1H3
InChIKeySXJDLQMBSNUCEX-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.94
Rot. Bonds5

About 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 22569393) has the molecular formula C26H17N3O7 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID22569393
Molecular FormulaC26H17N3O7
Molecular Weight483.44 g/mol
Exact Mass483.11
IUPAC Name2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESCC(=O)n1c(O)c(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H17N3O7/c1-14(30)28-21-11-10-17(29(35)36)12-20(21)22(26(28)34)23(31)16-8-6-15(7-9-16)13-27-24(32)18-4-2-3-5-19(18)25(27)33/h2-12,34H,13H2,1H3
InChIKeySXJDLQMBSNUCEX-UHFFFAOYSA-N
XLogP3.94
TPSA139.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
CID 2238324
9-benzyl-3,6-dinitrocarbazole
CID 5059102
2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46601351
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione (CID 22569393) is 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione is CC(=O)n1c(O)c(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is SXJDLQMBSNUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O7/c1-14(30)28-21-11-10-17(29(35)36)12-20(21)22(26(28)34)23(31)16-8-6-15(7-9-16)13-27-24(32)18-4-2-3-5-19(18)25(27)33/h2-12,34H,13H2,1H3.
What are the key properties of 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 483.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-acetyl-2-hydroxy-5-nitroindole-3-carbonyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 22569393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).