[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate

C29H29ClF3N5O3 — CID 11060981

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 11060981) has the molecular formula C29H29ClF3N5O3 and a molecular weight of 588.03 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 11060981
• Molecular Formula: C29H29ClF3N5O3
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.19
• IUPAC Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(Cl)ccc32)c1
• InChI: InChI=1S/C27H28ClN5O.C2HF3O2/c1-33(2,3)23-10-7-18(8-11-23)16-31-27(34)25-15-21-14-22(28)9-12-24(21)32(25)17-19-5-4-6-20(13-19)26(29)30;3-2(4,5)1(6)7/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34);(H,6,7)
• InChIKey: PAASIFOPQISHOP-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 124.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 11060981) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(Cl)ccc32)c1.

What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is PAASIFOPQISHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O.C2HF3O2/c1-33(2,3)23-10-7-18(8-11-23)16-31-27(34)25-15-21-14-22(28)9-12-24(21)32(25)17-19-5-4-6-20(13-19)26(29)30;3-2(4,5)1(6)7/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34);(H,6,7).

What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 588.03 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11060981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).