4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C28H27N3O5S — CID 24825419

IUPAC4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H27N3O5S/c1-31(16-17-32)28(33)19-10-12-21(13-11-19)37(34,35)29-15-14-23-22-7-3-4-8-24(22)30-27(23)26-18-20-6-2-5-9-25(20)36-26/h2-13,18,29-30,32H,14-17H2,1H3
InChIKeyPIQRJIRBRUZQQL-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.17
Rot. Bonds9

About 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide

4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 24825419) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID24825419
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H27N3O5S/c1-31(16-17-32)28(33)19-10-12-21(13-11-19)37(34,35)29-15-14-23-22-7-3-4-8-24(22)30-27(23)26-18-20-6-2-5-9-25(20)36-26/h2-13,18,29-30,32H,14-17H2,1H3
InChIKeyPIQRJIRBRUZQQL-UHFFFAOYSA-N
XLogP4.17
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 24825419) is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CN(CCO)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is PIQRJIRBRUZQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-31(16-17-32)28(33)19-10-12-21(13-11-19)37(34,35)29-15-14-23-22-7-3-4-8-24(22)30-27(23)26-18-20-6-2-5-9-25(20)36-26/h2-13,18,29-30,32H,14-17H2,1H3.
What are the key properties of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 517.61 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 24825419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).