diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate

C15H16N2O6 — CID 10969240

IUPACdiethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c([N+](=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C15H16N2O6/c1-3-22-14(18)12(15(19)23-4-2)11-9-7-5-6-8-10(9)16-13(11)17(20)21/h5-8,12,16H,3-4H2,1-2H3
InChIKeyQOJLOAWGFXSSJS-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.29
Rot. Bonds6

About diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate

diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate (PubChem CID 10969240) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
PubChem CID10969240
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namediethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c([N+](=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C15H16N2O6/c1-3-22-14(18)12(15(19)23-4-2)11-9-7-5-6-8-10(9)16-13(11)17(20)21/h5-8,12,16H,3-4H2,1-2H3
InChIKeyQOJLOAWGFXSSJS-UHFFFAOYSA-N
XLogP2.29
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-(2-nitro-1H-indol-3-yl)propanoate
CID 140973009
ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
CID 11500460
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
2-amino-1-(2-nitro-1H-indol-3-yl)ethanone
CID 141156081
3-methoxy-2-nitro-1H-indole
CID 66764550
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
CID 34177131
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
CID 134906934

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate?
The IUPAC name of diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate (CID 10969240) is diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1c([N+](=O)[O-])[nH]c2ccccc12.
What is the InChIKey of diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate?
The InChIKey is QOJLOAWGFXSSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-3-22-14(18)12(15(19)23-4-2)11-9-7-5-6-8-10(9)16-13(11)17(20)21/h5-8,12,16H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate?
diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate has a molecular weight of 320.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate is sourced from PubChem (CID 10969240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).