[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C20H16N2O7 — CID 29484248

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O7/c1-11(19(23)14-10-21-15-5-3-2-4-12(14)15)29-20(24)13-8-17-18(28-7-6-27-17)9-16(13)22(25)26/h2-5,8-11,21H,6-7H2,1H3/t11-/m1/s1
InChIKeyPJEKHQHYVLYTPA-LLVKDONJSA-N
MW396.36 g/mol
LogP3.28
Rot. Bonds5

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 29484248) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID29484248
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O7/c1-11(19(23)14-10-21-15-5-3-2-4-12(14)15)29-20(24)13-8-17-18(28-7-6-27-17)9-16(13)22(25)26/h2-5,8-11,21H,6-7H2,1H3/t11-/m1/s1
InChIKeyPJEKHQHYVLYTPA-LLVKDONJSA-N
XLogP3.28
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 8603996
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763076
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454840
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55448403
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4683135
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(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 [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 29484248) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is C[C@@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is PJEKHQHYVLYTPA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-11(19(23)14-10-21-15-5-3-2-4-12(14)15)29-20(24)13-8-17-18(28-7-6-27-17)9-16(13)22(25)26/h2-5,8-11,21H,6-7H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 29484248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).