[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

C19H16N2O5 — CID 42984050

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O5/c1-11-13(7-5-9-17(11)21(24)25)19(23)26-12(2)18(22)15-10-20-16-8-4-3-6-14(15)16/h3-10,12,20H,1-2H3
InChIKeyBZWJGZZJQXHVSJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.81
Rot. Bonds5

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 42984050) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID42984050
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O5/c1-11-13(7-5-9-17(11)21(24)25)19(23)26-12(2)18(22)15-10-20-16-8-4-3-6-14(15)16/h3-10,12,20H,1-2H3
InChIKeyBZWJGZZJQXHVSJ-UHFFFAOYSA-N
XLogP3.81
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.81
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'}

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 8603996
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484248
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454840
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609192
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382315
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927398

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 42984050) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)cccc1[N+](=O)[O-].
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is BZWJGZZJQXHVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-13(7-5-9-17(11)21(24)25)19(23)26-12(2)18(22)15-10-20-16-8-4-3-6-14(15)16/h3-10,12,20H,1-2H3.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 352.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 42984050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).