2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C20H15N3O5 — CID 7233446

IUPAC2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCCc1cccc2c(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c[nH]c12
InChIInChI=1S/C20H15N3O5/c1-2-11-5-3-6-12-14(9-21-18(11)12)16(24)10-22-19(25)13-7-4-8-15(23(27)28)17(13)20(22)26/h3-9,21H,2,10H2,1H3
InChIKeyXYMSGTOKHYXIGU-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 7233446) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID7233446
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCCc1cccc2c(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c[nH]c12
InChIInChI=1S/C20H15N3O5/c1-2-11-5-3-6-12-14(9-21-18(11)12)16(24)10-22-19(25)13-7-4-8-15(23(27)28)17(13)20(22)26/h3-9,21H,2,10H2,1H3
InChIKeyXYMSGTOKHYXIGU-UHFFFAOYSA-N
XLogP3.12
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2704927
3-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7266372
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563569
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 24584622
N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 43025124
1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-3-(furan-2-ylmethyl)imidazolidine-2,4,5-trione
CID 9320637

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 7233446) is 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is CCc1cccc2c(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c[nH]c12.
What is the InChIKey of 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is XYMSGTOKHYXIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-2-11-5-3-6-12-14(9-21-18(11)12)16(24)10-22-19(25)13-7-4-8-15(23(27)28)17(13)20(22)26/h3-9,21H,2,10H2,1H3.
What are the key properties of 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 377.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 7233446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).