3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid

C29H24N6O7S2 — CID 130431682

About 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid

3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid (PubChem CID 130431682) has the molecular formula C29H24N6O7S2 and a molecular weight of 632.68 g/mol. Its IUPAC name is 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
• PubChem CID: 130431682
• Molecular Formula: C29H24N6O7S2
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.11
• IUPAC Name: 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
• SMILES: NS(=O)(=O)c1nnc(NC(=O)C(Cc2cn(C(=O)O)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)s1
• InChI: InChI=1S/C29H24N6O7S2/c30-44(40,41)28-34-33-26(43-28)32-25(36)23(13-16-14-35(29(38)39)24-12-6-5-7-17(16)24)31-27(37)42-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22-23H,13,15H2,(H,31,37)(H,38,39)(H2,30,40,41)(H,32,33,36)
• InChIKey: YBBNAUXOHGEWHC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 195.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?

The IUPAC name of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid (CID 130431682) is 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid.

What is the SMILES notation for 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?

The canonical SMILES for 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid is NS(=O)(=O)c1nnc(NC(=O)C(Cc2cn(C(=O)O)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)s1.

What is the InChIKey of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?

The InChIKey is YBBNAUXOHGEWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O7S2/c30-44(40,41)28-34-33-26(43-28)32-25(36)23(13-16-14-35(29(38)39)24-12-6-5-7-17(16)24)31-27(37)42-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22-23H,13,15H2,(H,31,37)(H,38,39)(H2,30,40,41)(H,32,33,36).

What are the key properties of 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid?

3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid has a molecular weight of 632.68 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 130431682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).