bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate

C92H146Cl3N11O5 — CID 139090512

About bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate

bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate (PubChem CID 139090512) has the molecular formula C92H146Cl3N11O5 and a molecular weight of 1592.61 g/mol. Its IUPAC name is bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate.

Molecular Properties

• Compound Name: bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate
• PubChem CID: 139090512
• Molecular Formula: C92H146Cl3N11O5
• Molecular Weight: 1592.61 g/mol
• Exact Mass: 1590.06
• IUPAC Name: bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O=C(Nc1ccccc1)Nc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12.O=C(Nc1ccccc1)Nc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/2C22H18N4O2.3C16H36N.3ClH.H2O/c2*27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h2*1-14,25H,(H,23,27)(H2,24,26,28);3*5-16H2,1-4H3;3*1H;1H2/q;;3*+1;;;;/p-3
• InChIKey: IGKUYWHDWHOJGI-UHFFFAOYSA-K
• XLogP: 15.33
• TPSA: 203.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.61
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate?

The IUPAC name of bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate (CID 139090512) is bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate.

What is the SMILES notation for bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate?

The canonical SMILES for bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O=C(Nc1ccccc1)Nc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12.O=C(Nc1ccccc1)Nc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12.[Cl-].[Cl-].[Cl-].

What is the InChIKey of bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate?

The InChIKey is IGKUYWHDWHOJGI-UHFFFAOYSA-K. The full InChI is InChI=1S/2C22H18N4O2.3C16H36N.3ClH.H2O/c2*27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h2*1-14,25H,(H,23,27)(H2,24,26,28);3*5-16H2,1-4H3;3*1H;1H2/q;;3*+1;;;;/p-3.

What are the key properties of bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate?

bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate has a molecular weight of 1592.61 g/mol, XLogP of 15.33, 44 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate is sourced from PubChem (CID 139090512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).