5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide

C13H12BrN3O4S — CID 10340089

IUPAC5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CC2OC2C1
InChIInChI=1S/C13H12BrN3O4S/c14-6-1-2-8-7(3-6)12(11(16-8)13(15)18)22(19,20)17-4-9-10(5-17)21-9/h1-3,9-10,16H,4-5H2,(H2,15,18)
InChIKeyYAZODJZPIFLLJL-UHFFFAOYSA-N
MW386.23 g/mol
LogP0.80
Rot. Bonds3

About 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide

5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide (PubChem CID 10340089) has the molecular formula C13H12BrN3O4S and a molecular weight of 386.23 g/mol. Its IUPAC name is 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide
PubChem CID10340089
Molecular FormulaC13H12BrN3O4S
Molecular Weight386.23 g/mol
Exact Mass384.97
IUPAC Name5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CC2OC2C1
InChIInChI=1S/C13H12BrN3O4S/c14-6-1-2-8-7(3-6)12(11(16-8)13(15)18)22(19,20)17-4-9-10(5-17)21-9/h1-3,9-10,16H,4-5H2,(H2,15,18)
InChIKeyYAZODJZPIFLLJL-UHFFFAOYSA-N
XLogP0.80
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2-carbamoyl-1H-indol-3-yl)sulfonyl]-N-(2,3-dihydro-1H-inden-2-yl)morpholine-2-carboxamide
CID 10053203
5-bromo-3-(cyclopropylsulfamoyl)-1H-indole-2-carboxamide
CID 10043916
3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide
CID 10428193
3-(4-acetylpiperazin-1-yl)sulfonyl-5-chloro-1H-indole-2-carboxamide
CID 10068626
5-bromo-3-[1-(propylsulfonylamino)ethylsulfamoyl]-1H-indole-2-carboxamide
CID 87375107
5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 10007487
5-bromo-3-[2-[(5-bromo-2-methoxyphenyl)sulfonylamino]ethylsulfamoyl]-1H-indole-2-carboxamide
CID 10348762
CID 87733354
CID 87733354
5-bromo-3-[2-(4-methoxyanilino)ethylsulfamoyl]-1H-indole-2-carboxamide
CID 10073258
5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 78168628
5-amino-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 69088329
CID 89028502
CID 89028502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide (CID 10340089) is 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CC2OC2C1.
What is the InChIKey of 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide?
The InChIKey is YAZODJZPIFLLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4S/c14-6-1-2-8-7(3-6)12(11(16-8)13(15)18)22(19,20)17-4-9-10(5-17)21-9/h1-3,9-10,16H,4-5H2,(H2,15,18).
What are the key properties of 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide?
5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide has a molecular weight of 386.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(6-oxa-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 10340089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).