2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate

C21H18N2O4 — CID 46640718

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C21H18N2O4/c1-2-22-13-17(14-7-5-6-10-18(14)22)21(26)27-12-11-23-19(24)15-8-3-4-9-16(15)20(23)25/h3-10,13H,2,11-12H2,1H3
InChIKeyGYJYHJAKTODODN-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.11
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate (PubChem CID 46640718) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate
PubChem CID46640718
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C21H18N2O4/c1-2-22-13-17(14-7-5-6-10-18(14)22)21(26)27-12-11-23-19(24)15-8-3-4-9-16(15)20(23)25/h3-10,13H,2,11-12H2,1H3
InChIKeyGYJYHJAKTODODN-UHFFFAOYSA-N
XLogP3.11
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione
CID 54338032
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 2440290
2-amino-1-(1-ethylindol-3-yl)-2-methylpropan-1-one;hydrochloride
CID 14069757
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
CID 4537323
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7503539
N-[1-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 122425304
hexyl 1-methylindole-3-carboxylate
CID 135057842

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate (CID 46640718) is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate is CCn1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc21.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate?
The InChIKey is GYJYHJAKTODODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-22-13-17(14-7-5-6-10-18(14)22)21(26)27-12-11-23-19(24)15-8-3-4-9-16(15)20(23)25/h3-10,13H,2,11-12H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-ethylindole-3-carboxylate is sourced from PubChem (CID 46640718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).