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

C19H20N6O5S — CID 137172475

IUPAC3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2/N=N/c2c(O)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H20N6O5S/c1-23-8-10-24(11-9-23)31(29,30)17-12-13(25(27)28)6-7-16(17)21-22-18-14-4-2-3-5-15(14)20-19(18)26/h2-7,12,20,26H,8-11H2,1H3/b22-21+
InChIKeyHCPZOQXALVOABS-QURGRASLSA-N
MW444.47 g/mol
LogP3.13
Rot. Bonds5

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

3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol (PubChem CID 137172475) has the molecular formula C19H20N6O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol
PubChem CID137172475
Molecular FormulaC19H20N6O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2/N=N/c2c(O)[nH]c3ccccc23)CC1
InChIInChI=1S/C19H20N6O5S/c1-23-8-10-24(11-9-23)31(29,30)17-12-13(25(27)28)6-7-16(17)21-22-18-14-4-2-3-5-15(14)20-19(18)26/h2-7,12,20,26H,8-11H2,1H3/b22-21+
InChIKeyHCPZOQXALVOABS-QURGRASLSA-N
XLogP3.13
TPSA144.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
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 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
The IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol (CID 137172475) is 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
The canonical SMILES for 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol is CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2/N=N/c2c(O)[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
The InChIKey is HCPZOQXALVOABS-QURGRASLSA-N. The full InChI is InChI=1S/C19H20N6O5S/c1-23-8-10-24(11-9-23)31(29,30)17-12-13(25(27)28)6-7-16(17)21-22-18-14-4-2-3-5-15(14)20-19(18)26/h2-7,12,20,26H,8-11H2,1H3/b22-21+.
What are the key properties of 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol?
3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol has a molecular weight of 444.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 137172475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).