N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide

C31H24N6O2S — CID 139093640

About N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide

N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide (PubChem CID 139093640) has the molecular formula C31H24N6O2S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide
• PubChem CID: 139093640
• Molecular Formula: C31H24N6O2S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide
• SMILES: O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3cccc4cc(C(=O)Nc5ccccc5)[nH]c34)c2[nH]1
• InChI: InChI=1S/C31H24N6O2S/c38-29(32-21-11-3-1-4-12-21)25-17-19-9-7-15-23(27(19)34-25)36-31(40)37-24-16-8-10-20-18-26(35-28(20)24)30(39)33-22-13-5-2-6-14-22/h1-18,34-35H,(H,32,38)(H,33,39)(H2,36,37,40)
• InChIKey: JYXAHBLLDWCXPO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 113.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide?

The IUPAC name of N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide (CID 139093640) is N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide.

What is the SMILES notation for N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide?

The canonical SMILES for N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide is O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3cccc4cc(C(=O)Nc5ccccc5)[nH]c34)c2[nH]1.

What is the InChIKey of N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide?

The InChIKey is JYXAHBLLDWCXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O2S/c38-29(32-21-11-3-1-4-12-21)25-17-19-9-7-15-23(27(19)34-25)36-31(40)37-24-16-8-10-20-18-26(35-28(20)24)30(39)33-22-13-5-2-6-14-22/h1-18,34-35H,(H,32,38)(H,33,39)(H2,36,37,40).

What are the key properties of N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide?

N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 6.96, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 139093640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).