1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione

C27H22N2O6 — CID 10600433

IUPAC1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione
SMILESCC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)c(O)cc12
InChIInChI=1S/C27H22N2O6/c1-15-4-8-19(9-5-15)28-16(2)27(17(3)30)21-13-25(32)22(12-23(21)28)26(33)14-24(31)18-6-10-20(11-7-18)29(34)35/h4-13,32H,14H2,1-3H3
InChIKeyZLWHPHSNNMSVSA-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.52
Rot. Bonds7

About 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione

1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione (PubChem CID 10600433) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione
PubChem CID10600433
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione
SMILESCC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)c(O)cc12
InChIInChI=1S/C27H22N2O6/c1-15-4-8-19(9-5-15)28-16(2)27(17(3)30)21-13-25(32)22(12-23(21)28)26(33)14-24(31)18-6-10-20(11-7-18)29(34)35/h4-13,32H,14H2,1-3H3
InChIKeyZLWHPHSNNMSVSA-UHFFFAOYSA-N
XLogP5.52
TPSA119.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
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

1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
1-[3-acetyl-1-(4-chlorophenyl)-5-hydroxy-2-methylindol-6-yl]ethanone
CID 14920247
1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
CID 43321283
1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone
CID 11638893
1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
CID 71318567
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10449289
2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 4143217

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione?
The IUPAC name of 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione (CID 10600433) is 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione.
What is the SMILES notation for 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione?
The canonical SMILES for 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione is CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)c(O)cc12.
What is the InChIKey of 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione?
The InChIKey is ZLWHPHSNNMSVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-15-4-8-19(9-5-15)28-16(2)27(17(3)30)21-13-25(32)22(12-23(21)28)26(33)14-24(31)18-6-10-20(11-7-18)29(34)35/h4-13,32H,14H2,1-3H3.
What are the key properties of 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione?
1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione has a molecular weight of 470.48 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 10600433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).