1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide

C25H20F4N4O2 — CID 10972928

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C25H20F4N4O2/c26-18-9-15(8-17(10-18)25(27,28)29)12-32-24(35)21-11-19-20(5-2-6-22(19)34)33(21)13-14-3-1-4-16(7-14)23(30)31/h1-11,34H,12-13H2,(H3,30,31)(H,32,35)
InChIKeyGQXDHJRJUQVDDX-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.77
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 10972928) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide
PubChem CID10972928
Molecular FormulaC25H20F4N4O2
Molecular Weight484.45 g/mol
Exact Mass484.15
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C25H20F4N4O2/c26-18-9-15(8-17(10-18)25(27,28)29)12-32-24(35)21-11-19-20(5-2-6-22(19)34)33(21)13-14-3-1-4-16(7-14)23(30)31/h1-11,34H,12-13H2,(H3,30,31)(H,32,35)
InChIKeyGQXDHJRJUQVDDX-UHFFFAOYSA-N
XLogP4.77
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide (CID 10972928) is 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is GQXDHJRJUQVDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c26-18-9-15(8-17(10-18)25(27,28)29)12-32-24(35)21-11-19-20(5-2-6-22(19)34)33(21)13-14-3-1-4-16(7-14)23(30)31/h1-11,34H,12-13H2,(H3,30,31)(H,32,35).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 484.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 10972928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).