[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C32H32F6N5O5+ — CID 87992119

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 87992119) has the molecular formula C32H32F6N5O5+ and a molecular weight of 680.63 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• PubChem CID: 87992119
• Molecular Formula: C32H32F6N5O5+
• Molecular Weight: 680.63 g/mol
• Exact Mass: 680.23
• IUPAC Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
• SMILES: O=C(OC(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3c(OC)cccc32)c1
• InChI: InChI=1S/C28H31N5O2.C4F6O3/c1-33(2,3)22-13-11-19(12-14-22)17-31-28(34)25-16-23-24(9-6-10-26(23)35-4)32(25)18-20-7-5-8-21(15-20)27(29)30;5-3(6,7)1(11)13-2(12)4(8,9)10/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34);/p+1
• InChIKey: UJNUQGZJWYXILQ-UHFFFAOYSA-O
• XLogP: 5.29
• TPSA: 136.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 87992119) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is O=C(OC(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3c(OC)cccc32)c1.

What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

The InChIKey is UJNUQGZJWYXILQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N5O2.C4F6O3/c1-33(2,3)22-13-11-19(12-14-22)17-31-28(34)25-16-23-24(9-6-10-26(23)35-4)32(25)18-20-7-5-8-21(15-20)27(29)30;5-3(6,7)1(11)13-2(12)4(8,9)10/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34);/p+1.

What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 680.63 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87992119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).