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

C31H31N3O4S — CID 24825418

IUPAC4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H31N3O4S/c35-31(33-23-9-2-1-3-10-23)21-14-16-24(17-15-21)39(36,37)32-19-18-26-25-11-5-6-12-27(25)34-30(26)29-20-22-8-4-7-13-28(22)38-29/h4-8,11-17,20,23,32,34H,1-3,9-10,18-19H2,(H,33,35)
InChIKeyMYLBBSJYYQMPIR-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.16
Rot. Bonds8

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

4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide (PubChem CID 24825418) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide
PubChem CID24825418
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H31N3O4S/c35-31(33-23-9-2-1-3-10-23)21-14-16-24(17-15-21)39(36,37)32-19-18-26-25-11-5-6-12-27(25)34-30(26)29-20-22-8-4-7-13-28(22)38-29/h4-8,11-17,20,23,32,34H,1-3,9-10,18-19H2,(H,33,35)
InChIKeyMYLBBSJYYQMPIR-UHFFFAOYSA-N
XLogP6.16
TPSA104.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclohexylbenzamide?
The IUPAC name of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide (CID 24825418) is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide?
The canonical SMILES for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide is O=C(NC1CCCCC1)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-cyclohexylbenzamide?
The InChIKey is MYLBBSJYYQMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c35-31(33-23-9-2-1-3-10-23)21-14-16-24(17-15-21)39(36,37)32-19-18-26-25-11-5-6-12-27(25)34-30(26)29-20-22-8-4-7-13-28(22)38-29/h4-8,11-17,20,23,32,34H,1-3,9-10,18-19H2,(H,33,35).
What are the key properties of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide?
4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-cyclohexylbenzamide has a molecular weight of 541.67 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-cyclohexylbenzamide is sourced from PubChem (CID 24825418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).