1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione

C17H12N2O5 — CID 102461701

IUPAC1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
SMILESCc1ccc(C(=O)CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C17H12N2O5/c1-10-2-4-11(5-3-10)15(20)9-18-14-7-6-12(19(23)24)8-13(14)16(21)17(18)22/h2-8H,9H2,1H3
InChIKeyCIIDUUJSNBYIAL-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione

1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione (PubChem CID 102461701) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
PubChem CID102461701
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
SMILESCc1ccc(C(=O)CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C17H12N2O5/c1-10-2-4-11(5-3-10)15(20)9-18-14-7-6-12(19(23)24)8-13(14)16(21)17(18)22/h2-8H,9H2,1H3
InChIKeyCIIDUUJSNBYIAL-UHFFFAOYSA-N
XLogP2.32
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione
CID 3906745
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
CID 82771259
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione?
The IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione (CID 102461701) is 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione?
The canonical SMILES for 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione is Cc1ccc(C(=O)CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione?
The InChIKey is CIIDUUJSNBYIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-10-2-4-11(5-3-10)15(20)9-18-14-7-6-12(19(23)24)8-13(14)16(21)17(18)22/h2-8H,9H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione?
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione has a molecular weight of 324.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione is sourced from PubChem (CID 102461701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).