[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C18H16N2O7S — CID 2112538

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7S/c1-28(25,26)16-7-6-13(10-15(16)20(23)24)18(22)27-11-17(21)19-9-8-12-4-2-3-5-14(12)19/h2-7,10H,8-9,11H2,1H3
InChIKeyBHGKUERJFONDQF-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.74
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2112538) has the molecular formula C18H16N2O7S and a molecular weight of 404.40 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2112538
Molecular FormulaC18H16N2O7S
Molecular Weight404.40 g/mol
Exact Mass404.07
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7S/c1-28(25,26)16-7-6-13(10-15(16)20(23)24)18(22)27-11-17(21)19-9-8-12-4-2-3-5-14(12)19/h2-7,10H,8-9,11H2,1H3
InChIKeyBHGKUERJFONDQF-UHFFFAOYSA-N
XLogP1.74
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2112538) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is BHGKUERJFONDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7S/c1-28(25,26)16-7-6-13(10-15(16)20(23)24)18(22)27-11-17(21)19-9-8-12-4-2-3-5-14(12)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 404.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2112538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).