benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate

C36H35F4N5O3 — CID 11082881

IUPACbenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)c(F)ccc32)c1
InChIInChI=1S/C34H34FN5O.C2HF3O2/c1-23-29-19-32(39(31(29)17-16-30(23)35)21-26-10-7-11-27(18-26)33(36)37)34(41)38-20-24-12-14-28(15-13-24)40(2,3)22-25-8-5-4-6-9-25;3-2(4,5)1(6)7/h4-19H,20-22H2,1-3H3,(H3-,36,37,38,41);(H,6,7)
InChIKeyILVHJDYNXIDLGZ-UHFFFAOYSA-N
MW661.70 g/mol
LogP5.42
Rot. Bonds9

About benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate

benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 11082881) has the molecular formula C36H35F4N5O3 and a molecular weight of 661.70 g/mol. Its IUPAC name is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID11082881
Molecular FormulaC36H35F4N5O3
Molecular Weight661.70 g/mol
Exact Mass661.27
IUPAC Namebenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)c(F)ccc32)c1
InChIInChI=1S/C34H34FN5O.C2HF3O2/c1-23-29-19-32(39(31(29)17-16-30(23)35)21-26-10-7-11-27(18-26)33(36)37)34(41)38-20-24-12-14-28(15-13-24)40(2,3)22-25-8-5-4-6-9-25;3-2(4,5)1(6)7/h4-19H,20-22H2,1-3H3,(H3-,36,37,38,41);(H,6,7)
InChIKeyILVHJDYNXIDLGZ-UHFFFAOYSA-N
XLogP5.42
TPSA124.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate (CID 11082881) is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)c(F)ccc32)c1.
What is the InChIKey of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ILVHJDYNXIDLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O.C2HF3O2/c1-23-29-19-32(39(31(29)17-16-30(23)35)21-26-10-7-11-27(18-26)33(36)37)34(41)38-20-24-12-14-28(15-13-24)40(2,3)22-25-8-5-4-6-9-25;3-2(4,5)1(6)7/h4-19H,20-22H2,1-3H3,(H3-,36,37,38,41);(H,6,7).
What are the key properties of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate?
benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 661.70 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11082881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).