2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

C18H13N3O5 — CID 2346726

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C18H13N3O5/c22-16(19-8-7-11-3-1-2-4-15(11)19)10-20-17(23)13-6-5-12(21(25)26)9-14(13)18(20)24/h1-6,9H,7-8,10H2
InChIKeyMGOCBELUJYSRDK-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.78
Rot. Bonds3

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 2346726) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID2346726
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C18H13N3O5/c22-16(19-8-7-11-3-1-2-4-15(11)19)10-20-17(23)13-6-5-12(21(25)26)9-14(13)18(20)24/h1-6,9H,7-8,10H2
InChIKeyMGOCBELUJYSRDK-UHFFFAOYSA-N
XLogP1.78
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-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

2-[3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110287366
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 4876796
4-amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2437704
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]indole-2,3-dione
CID 2207715
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
5-bromo-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 30429389
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 2346726) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is MGOCBELUJYSRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-16(19-8-7-11-3-1-2-4-15(11)19)10-20-17(23)13-6-5-12(21(25)26)9-14(13)18(20)24/h1-6,9H,7-8,10H2.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 351.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 2346726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).