N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

C23H19N5O6S — CID 164626847

IUPACN-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC(CNC(=O)c1cc2c(cn1)[nH]c1ccccc12)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N5O6S/c1-14(33-22-23(28(30)34-27-22)35(31,32)15-7-3-2-4-8-15)12-25-21(29)19-11-17-16-9-5-6-10-18(16)26-20(17)13-24-19/h2-11,13-14,26H,12H2,1H3,(H,25,29)
InChIKeyIXRDXMQQZGARBM-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.37
Rot. Bonds7

About N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 164626847) has the molecular formula C23H19N5O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID164626847
Molecular FormulaC23H19N5O6S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC NameN-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC(CNC(=O)c1cc2c(cn1)[nH]c1ccccc12)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19N5O6S/c1-14(33-22-23(28(30)34-27-22)35(31,32)15-7-3-2-4-8-15)12-25-21(29)19-11-17-16-9-5-6-10-18(16)26-20(17)13-24-19/h2-11,13-14,26H,12H2,1H3,(H,25,29)
InChIKeyIXRDXMQQZGARBM-UHFFFAOYSA-N
XLogP2.37
TPSA154.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 164626847) is N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide is CC(CNC(=O)c1cc2c(cn1)[nH]c1ccccc12)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is IXRDXMQQZGARBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6S/c1-14(33-22-23(28(30)34-27-22)35(31,32)15-7-3-2-4-8-15)12-25-21(29)19-11-17-16-9-5-6-10-18(16)26-20(17)13-24-19/h2-11,13-14,26H,12H2,1H3,(H,25,29).
What are the key properties of N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 493.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 164626847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).