2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate

C17H16N2O5S — CID 167454819

IUPAC2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C17H16N2O5S/c1-25(22,23)24-8-7-12-9-14-11-15(13-5-3-2-4-6-13)18-17(14)16(10-12)19(20)21/h2-6,9-11,18H,7-8H2,1H3
InChIKeySPSZRQNKWVTKJE-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.26
Rot. Bonds6

About 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate

2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate (PubChem CID 167454819) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate
PubChem CID167454819
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C17H16N2O5S/c1-25(22,23)24-8-7-12-9-14-11-15(13-5-3-2-4-6-13)18-17(14)16(10-12)19(20)21/h2-6,9-11,18H,7-8H2,1H3
InChIKeySPSZRQNKWVTKJE-UHFFFAOYSA-N
XLogP3.26
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.26
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate?
The IUPAC name of 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate (CID 167454819) is 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate is CS(=O)(=O)OCCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1.
What is the InChIKey of 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate?
The InChIKey is SPSZRQNKWVTKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-25(22,23)24-8-7-12-9-14-11-15(13-5-3-2-4-6-13)18-17(14)16(10-12)19(20)21/h2-6,9-11,18H,7-8H2,1H3.
What are the key properties of 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate?
2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate has a molecular weight of 360.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate is sourced from PubChem (CID 167454819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).