3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol

C21H23N5O5S — CID 137172485

IUPAC3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol
SMILESC[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2/N=N/c2c(O)[nH]c3ccccc23)[C@H](C)C1
InChIInChI=1S/C21H23N5O5S/c1-13-9-10-25(14(2)11-13)32(30,31)19-12-15(26(28)29)7-8-18(19)23-24-20-16-5-3-4-6-17(16)22-21(20)27/h3-8,12-14,22,27H,9-11H2,1-2H3/b24-23+/t13-,14-/m1/s1
InChIKeyGBMVGTGKMJAFDX-SVWFUCTISA-N
MW457.51 g/mol
LogP5.01
Rot. Bonds5

About 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol

3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol (PubChem CID 137172485) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol
PubChem CID137172485
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol
SMILESC[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2/N=N/c2c(O)[nH]c3ccccc23)[C@H](C)C1
InChIInChI=1S/C21H23N5O5S/c1-13-9-10-25(14(2)11-13)32(30,31)19-12-15(26(28)29)7-8-18(19)23-24-20-16-5-3-4-6-17(16)22-21(20)27/h3-8,12-14,22,27H,9-11H2,1-2H3/b24-23+/t13-,14-/m1/s1
InChIKeyGBMVGTGKMJAFDX-SVWFUCTISA-N
XLogP5.01
TPSA141.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
The IUPAC name of 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol (CID 137172485) is 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
The canonical SMILES for 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol is C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2/N=N/c2c(O)[nH]c3ccccc23)[C@H](C)C1.
What is the InChIKey of 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
The InChIKey is GBMVGTGKMJAFDX-SVWFUCTISA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-13-9-10-25(14(2)11-13)32(30,31)19-12-15(26(28)29)7-8-18(19)23-24-20-16-5-3-4-6-17(16)22-21(20)27/h3-8,12-14,22,27H,9-11H2,1-2H3/b24-23+/t13-,14-/m1/s1.
What are the key properties of 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol has a molecular weight of 457.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 137172485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).