[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate

C20H15N3O5 — CID 7866080

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
SMILESN#CCCn1cc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C20H15N3O5/c21-9-4-10-22-12-17(16-7-1-2-8-18(16)22)19(24)13-28-20(25)14-5-3-6-15(11-14)23(26)27/h1-3,5-8,11-12H,4,10,13H2
InChIKeyIOPXSKRHGGTQKZ-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.50
Rot. Bonds7

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7866080) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7866080
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
SMILESN#CCCn1cc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C20H15N3O5/c21-9-4-10-22-12-17(16-7-1-2-8-18(16)22)19(24)13-28-20(25)14-5-3-6-15(11-14)23(26)27/h1-3,5-8,11-12H,4,10,13H2
InChIKeyIOPXSKRHGGTQKZ-UHFFFAOYSA-N
XLogP3.50
TPSA115.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426101
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 55462133
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367436
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326702
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 55327053
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate (CID 7866080) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate is N#CCCn1cc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is IOPXSKRHGGTQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c21-9-4-10-22-12-17(16-7-1-2-8-18(16)22)19(24)13-28-20(25)14-5-3-6-15(11-14)23(26)27/h1-3,5-8,11-12H,4,10,13H2.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 377.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7866080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).