[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate

C24H18N2O7S — CID 4833787

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N2O7S/c1-34(31,32)21-12-11-16(13-20(21)26(29)30)24(28)33-23(15-7-3-2-4-8-15)22(27)18-14-25-19-10-6-5-9-17(18)19/h2-14,23,25H,1H3
InChIKeyWASKSRWNLHKGLQ-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.26
Rot. Bonds7

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 4833787) has the molecular formula C24H18N2O7S and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID4833787
Molecular FormulaC24H18N2O7S
Molecular Weight478.48 g/mol
Exact Mass478.08
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N2O7S/c1-34(31,32)21-12-11-16(13-20(21)26(29)30)24(28)33-23(15-7-3-2-4-8-15)22(27)18-14-25-19-10-6-5-9-17(18)19/h2-14,23,25H,1H3
InChIKeyWASKSRWNLHKGLQ-UHFFFAOYSA-N
XLogP4.26
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 4833787) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is WASKSRWNLHKGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7S/c1-34(31,32)21-12-11-16(13-20(21)26(29)30)24(28)33-23(15-7-3-2-4-8-15)22(27)18-14-25-19-10-6-5-9-17(18)19/h2-14,23,25H,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 478.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 4833787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).