(2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid

C15H18N2O4S — CID 174641902

IUPAC(2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid
SMILESO=[N+]([O-])c1ccc2c(c1)cc(C1CCCCC1)n2CS(=O)O
InChIInChI=1S/C15H18N2O4S/c18-17(19)13-6-7-14-12(8-13)9-15(16(14)10-22(20)21)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,20,21)
InChIKeyNSAJYBASIGITIX-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.78
Rot. Bonds4

About (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid

(2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid (PubChem CID 174641902) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid.

Molecular Properties

Compound Name(2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid
PubChem CID174641902
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid
SMILESO=[N+]([O-])c1ccc2c(c1)cc(C1CCCCC1)n2CS(=O)O
InChIInChI=1S/C15H18N2O4S/c18-17(19)13-6-7-14-12(8-13)9-15(16(14)10-22(20)21)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,20,21)
InChIKeyNSAJYBASIGITIX-UHFFFAOYSA-N
XLogP3.78
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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CID 164627611

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid?
The IUPAC name of (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid (CID 174641902) is (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid.
What is the SMILES notation for (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid?
The canonical SMILES for (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid is O=[N+]([O-])c1ccc2c(c1)cc(C1CCCCC1)n2CS(=O)O.
What is the InChIKey of (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid?
The InChIKey is NSAJYBASIGITIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-17(19)13-6-7-14-12(8-13)9-15(16(14)10-22(20)21)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,20,21).
What are the key properties of (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid?
(2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid has a molecular weight of 322.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid is sourced from PubChem (CID 174641902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).