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

C29H29N3O4S — CID 24825417

IUPAC4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C29H29N3O4S/c1-2-3-17-30-29(33)20-12-14-22(15-13-20)37(34,35)31-18-16-24-23-9-5-6-10-25(23)32-28(24)27-19-21-8-4-7-11-26(21)36-27/h4-15,19,31-32H,2-3,16-18H2,1H3,(H,30,33)
InChIKeyJNVFOALULKVPFX-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.63
Rot. Bonds10

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

4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide (PubChem CID 24825417) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide
PubChem CID24825417
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C29H29N3O4S/c1-2-3-17-30-29(33)20-12-14-22(15-13-20)37(34,35)31-18-16-24-23-9-5-6-10-25(23)32-28(24)27-19-21-8-4-7-11-26(21)36-27/h4-15,19,31-32H,2-3,16-18H2,1H3,(H,30,33)
InChIKeyJNVFOALULKVPFX-UHFFFAOYSA-N
XLogP5.63
TPSA104.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butylbenzamide?
The IUPAC name of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide (CID 24825417) is 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide.
What is the SMILES notation for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide?
The canonical SMILES for 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide is CCCCNC(=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-butylbenzamide?
The InChIKey is JNVFOALULKVPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-2-3-17-30-29(33)20-12-14-22(15-13-20)37(34,35)31-18-16-24-23-9-5-6-10-25(23)32-28(24)27-19-21-8-4-7-11-26(21)36-27/h4-15,19,31-32H,2-3,16-18H2,1H3,(H,30,33).
What are the key properties of 4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide?
4-[2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethylsulfamoyl]-N-butylbenzamide has a molecular weight of 515.64 g/mol, XLogP of 5.63, 10 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-butylbenzamide is sourced from PubChem (CID 24825417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).