2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate

C24H15N3O6S — CID 158702582

IUPAC2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESO=C1C(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C([N+]2=CCc3ccccc32)=C([O-])c2ccccc21
InChIInChI=1S/C24H15N3O6S/c28-23-18-6-2-3-7-19(18)24(29)22(26-14-13-15-5-1-4-8-20(15)26)21(23)25-34(32,33)17-11-9-16(10-12-17)27(30)31/h1-12,14H,13H2
InChIKeyIHSOFWAVELOJKS-UHFFFAOYSA-N
MW473.47 g/mol
LogP2.62
Rot. Bonds4

About 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate

2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate (PubChem CID 158702582) has the molecular formula C24H15N3O6S and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate
PubChem CID158702582
Molecular FormulaC24H15N3O6S
Molecular Weight473.47 g/mol
Exact Mass473.07
IUPAC Name2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate
SMILESO=C1C(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C([N+]2=CCc3ccccc32)=C([O-])c2ccccc21
InChIInChI=1S/C24H15N3O6S/c28-23-18-6-2-3-7-19(18)24(29)22(26-14-13-15-5-1-4-8-20(15)26)21(23)25-34(32,33)17-11-9-16(10-12-17)27(30)31/h1-12,14H,13H2
InChIKeyIHSOFWAVELOJKS-UHFFFAOYSA-N
XLogP2.62
TPSA132.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The IUPAC name of 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate (CID 158702582) is 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate.
What is the SMILES notation for 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The canonical SMILES for 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate is O=C1C(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C([N+]2=CCc3ccccc32)=C([O-])c2ccccc21.
What is the InChIKey of 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate?
The InChIKey is IHSOFWAVELOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O6S/c28-23-18-6-2-3-7-19(18)24(29)22(26-14-13-15-5-1-4-8-20(15)26)21(23)25-34(32,33)17-11-9-16(10-12-17)27(30)31/h1-12,14H,13H2.
What are the key properties of 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate?
2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate has a molecular weight of 473.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-indol-1-ium-1-yl)-3-(4-nitrophenyl)sulfonylimino-4-oxonaphthalen-1-olate is sourced from PubChem (CID 158702582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).