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

C36H36F3N5O4 — CID 11028729

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/C34H35N5O2.C2HF3O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36;3-2(4,5)1(6)7/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40);(H,6,7)
InChIKeyZJBNLXXTTCHTCG-UHFFFAOYSA-N
MW659.71 g/mol
LogP4.98
Rot. Bonds10

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

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 11028729) has the molecular formula C36H36F3N5O4 and a molecular weight of 659.71 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID11028729
Molecular FormulaC36H36F3N5O4
Molecular Weight659.71 g/mol
Exact Mass659.27
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/C34H35N5O2.C2HF3O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36;3-2(4,5)1(6)7/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40);(H,6,7)
InChIKeyZJBNLXXTTCHTCG-UHFFFAOYSA-N
XLogP4.98
TPSA133.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.71
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 11028729) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-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(OCc4ccccc4)ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZJBNLXXTTCHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2.C2HF3O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36;3-2(4,5)1(6)7/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40);(H,6,7).
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 659.71 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11028729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).