(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one

C17H14N2O4 — CID 7819094

IUPAC(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H14N2O4/c1-11(23-16-9-5-4-8-15(16)19(21)22)17(20)13-10-18-14-7-3-2-6-12(13)14/h2-11,18H,1H3/t11-/m1/s1
InChIKeyFUJLCUHYASALFS-LLVKDONJSA-N
MW310.31 g/mol
LogP3.73
Rot. Bonds5

About (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one

(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one (PubChem CID 7819094) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
PubChem CID7819094
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H14N2O4/c1-11(23-16-9-5-4-8-15(16)19(21)22)17(20)13-10-18-14-7-3-2-6-12(13)14/h2-11,18H,1H3/t11-/m1/s1
InChIKeyFUJLCUHYASALFS-LLVKDONJSA-N
XLogP3.73
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(2-nitrophenoxy)-2-phenylethanone
CID 7503564
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(1H-indol-3-yl)propan-1-one
CID 7865852
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
(2R)-2-(2-chlorophenoxy)-1-(1H-indol-3-yl)propan-1-one
CID 7815825
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 8603996
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484248
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454840
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxybenzamide
CID 7931301
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8790821

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one?
The IUPAC name of (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one (CID 7819094) is (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one is C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one?
The InChIKey is FUJLCUHYASALFS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11(23-16-9-5-4-8-15(16)19(21)22)17(20)13-10-18-14-7-3-2-6-12(13)14/h2-11,18H,1H3/t11-/m1/s1.
What are the key properties of (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one?
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one has a molecular weight of 310.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 7819094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).