1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H17F3N4O3 — CID 70171550

IUPAC1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(N)=O)cc3ccccc32)c1
InChIInChI=1S/C17H16N4O.C2HF3O2/c18-16(19)13-6-3-4-11(8-13)10-21-14-7-2-1-5-12(14)9-15(21)17(20)22;3-2(4,5)1(6)7/h1-9H,10H2,(H3,18,19)(H2,20,22);(H,6,7)
InChIKeyPXOXABUJEROWFA-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.71
Rot. Bonds4

About 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid

1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70171550) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID70171550
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(N)=O)cc3ccccc32)c1
InChIInChI=1S/C17H16N4O.C2HF3O2/c18-16(19)13-6-3-4-11(8-13)10-21-14-7-2-1-5-12(14)9-15(21)17(20)22;3-2(4,5)1(6)7/h1-9H,10H2,(H3,18,19)(H2,20,22);(H,6,7)
InChIKeyPXOXABUJEROWFA-UHFFFAOYSA-N
XLogP2.71
TPSA135.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.71
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]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 70171550) is 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(N)=O)cc3ccccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PXOXABUJEROWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C2HF3O2/c18-16(19)13-6-3-4-11(8-13)10-21-14-7-2-1-5-12(14)9-15(21)17(20)22;3-2(4,5)1(6)7/h1-9H,10H2,(H3,18,19)(H2,20,22);(H,6,7).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70171550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).