1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H27F4N5O3 — CID 23646534

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(N(C)C)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C26H26FN5O.C2HF3O2/c1-31(2)22-9-6-17(7-10-22)15-30-26(33)24-14-20-13-21(27)8-11-23(20)32(24)16-18-4-3-5-19(12-18)25(28)29;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33);(H,6,7)
InChIKeyZUQANRICFZVNKM-UHFFFAOYSA-N
MW557.55 g/mol
LogP4.74
Rot. Bonds7

About 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid

1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 23646534) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID23646534
Molecular FormulaC28H27F4N5O3
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(N(C)C)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C26H26FN5O.C2HF3O2/c1-31(2)22-9-6-17(7-10-22)15-30-26(33)24-14-20-13-21(27)8-11-23(20)32(24)16-18-4-3-5-19(12-18)25(28)29;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33);(H,6,7)
InChIKeyZUQANRICFZVNKM-UHFFFAOYSA-N
XLogP4.74
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.55
LogP ≤ 54.74
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 23646534) is 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(N(C)C)cc3)cc3cc(F)ccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZUQANRICFZVNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O.C2HF3O2/c1-31(2)22-9-6-17(7-10-22)15-30-26(33)24-14-20-13-21(27)8-11-23(20)32(24)16-18-4-3-5-19(12-18)25(28)29;3-2(4,5)1(6)7/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33);(H,6,7).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-5-fluoroindole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23646534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).