4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide

C23H23Cl2FN4O4S — CID 164877697

About 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide

4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide (PubChem CID 164877697) has the molecular formula C23H23Cl2FN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide
• PubChem CID: 164877697
• Molecular Formula: C23H23Cl2FN4O4S
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.08
• IUPAC Name: 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide
• SMILES: O=C(NCCCC(=O)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)c(F)c1
• InChI: InChI=1S/C23H23Cl2FN4O4S/c24-15-6-7-18(22-21(15)16(25)13-28-22)29-35(33,34)19-8-5-14(12-17(19)26)23(32)27-9-3-4-20(31)30-10-1-2-11-30/h5-8,12-13,28-29H,1-4,9-11H2,(H,27,32)
• InChIKey: OLIZBBDUUJLPCI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide?

The IUPAC name of 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide (CID 164877697) is 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide.

What is the SMILES notation for 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide?

The canonical SMILES for 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide is O=C(NCCCC(=O)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)c(F)c1.

What is the InChIKey of 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide?

The InChIKey is OLIZBBDUUJLPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O4S/c24-15-6-7-18(22-21(15)16(25)13-28-22)29-35(33,34)19-8-5-14(12-17(19)26)23(32)27-9-3-4-20(31)30-10-1-2-11-30/h5-8,12-13,28-29H,1-4,9-11H2,(H,27,32).

What are the key properties of 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide?

4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide has a molecular weight of 541.43 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide is sourced from PubChem (CID 164877697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).