1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol

C26H25N5O5S — CID 136766812

IUPAC1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol
SMILESCn1c(O)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H25N5O5S/c1-29-23-10-6-5-9-21(23)25(26(29)32)28-27-22-12-11-20(31(33)34)17-24(22)37(35,36)30-15-13-19(14-16-30)18-7-3-2-4-8-18/h2-12,17,19,32H,13-16H2,1H3/b28-27+
InChIKeyYDBMYKSGRYRBHN-BYYHNAKLSA-N
MW519.58 g/mol
LogP5.78
Rot. Bonds6

About 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol

1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol (PubChem CID 136766812) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol.

Molecular Properties

Compound Name1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol
PubChem CID136766812
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC Name1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol
SMILESCn1c(O)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H25N5O5S/c1-29-23-10-6-5-9-21(23)25(26(29)32)28-27-22-12-11-20(31(33)34)17-24(22)37(35,36)30-15-13-19(14-16-30)18-7-3-2-4-8-18/h2-12,17,19,32H,13-16H2,1H3/b28-27+
InChIKeyYDBMYKSGRYRBHN-BYYHNAKLSA-N
XLogP5.78
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol?
The IUPAC name of 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol (CID 136766812) is 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol.
What is the SMILES notation for 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol?
The canonical SMILES for 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol is Cn1c(O)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol?
The InChIKey is YDBMYKSGRYRBHN-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-29-23-10-6-5-9-21(23)25(26(29)32)28-27-22-12-11-20(31(33)34)17-24(22)37(35,36)30-15-13-19(14-16-30)18-7-3-2-4-8-18/h2-12,17,19,32H,13-16H2,1H3/b28-27+.
What are the key properties of 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol?
1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol has a molecular weight of 519.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-nitro-2-(4-phenylpiperidin-1-yl)sulfonylphenyl]diazenyl]indol-2-ol is sourced from PubChem (CID 136766812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).