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

C30H32N4O4S — CID 24825420

IUPAC4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H32N4O4S/c1-33(2)18-19-34(3)30(35)21-12-14-23(15-13-21)39(36,37)31-17-16-25-24-9-5-6-10-26(24)32-29(25)28-20-22-8-4-7-11-27(22)38-28/h4-15,20,31-32H,16-19H2,1-3H3
InChIKeyNCQIGJNVOCUQKG-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.74
Rot. Bonds10

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

4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 24825420) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID24825420
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H32N4O4S/c1-33(2)18-19-34(3)30(35)21-12-14-23(15-13-21)39(36,37)31-17-16-25-24-9-5-6-10-26(24)32-29(25)28-20-22-8-4-7-11-27(22)38-28/h4-15,20,31-32H,16-19H2,1-3H3
InChIKeyNCQIGJNVOCUQKG-UHFFFAOYSA-N
XLogP4.74
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.74
H-Bond Donors ≤ 52
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-(dimethylamino)ethyl]-N-methylbenzamide?
The IUPAC name of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 24825420) is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is CN(C)CCN(C)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-(dimethylamino)ethyl]-N-methylbenzamide?
The InChIKey is NCQIGJNVOCUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-33(2)18-19-34(3)30(35)21-12-14-23(15-13-21)39(36,37)31-17-16-25-24-9-5-6-10-26(24)32-29(25)28-20-22-8-4-7-11-27(22)38-28/h4-15,20,31-32H,16-19H2,1-3H3.
What are the key properties of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 544.68 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 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-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 24825420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).