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

C30H32F3N5O5S — CID 10886723

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-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(S(C)(=O)=O)ccc32)c1
InChIInChI=1S/C28H31N5O3S.C2HF3O2/c1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30;3-2(4,5)1(6)7/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34);(H,6,7)
InChIKeyHCHPGWPXZRMUPF-UHFFFAOYSA-N
MW631.68 g/mol
LogP2.80
Rot. Bonds8

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

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 10886723) has the molecular formula C30H32F3N5O5S and a molecular weight of 631.68 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID10886723
Molecular FormulaC30H32F3N5O5S
Molecular Weight631.68 g/mol
Exact Mass631.21
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-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(S(C)(=O)=O)ccc32)c1
InChIInChI=1S/C28H31N5O3S.C2HF3O2/c1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30;3-2(4,5)1(6)7/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34);(H,6,7)
InChIKeyHCHPGWPXZRMUPF-UHFFFAOYSA-N
XLogP2.80
TPSA158.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 10886723) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-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(S(C)(=O)=O)ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is HCHPGWPXZRMUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S.C2HF3O2/c1-33(2,3)23-10-8-19(9-11-23)17-31-28(34)26-16-22-15-24(37(4,35)36)12-13-25(22)32(26)18-20-6-5-7-21(14-20)27(29)30;3-2(4,5)1(6)7/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34);(H,6,7).
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 631.68 g/mol, XLogP of 2.80, 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]-5-methylsulfonylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10886723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).