1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate

C33H30F3N5O4 — CID 23646526

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(-c4cc[n+](C)cc4)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C31H29N5O2.C2HF3O2/c1-35-15-13-24(14-16-35)23-11-9-21(10-12-23)19-34-31(37)28-18-26-27(7-4-8-29(26)38-2)36(28)20-22-5-3-6-25(17-22)30(32)33;3-2(4,5)1(6)7/h3-18H,19-20H2,1-2H3,(H3-,32,33,34,37);(H,6,7)
InChIKeyQCLABKKZWHTHLG-UHFFFAOYSA-N
MW617.63 g/mol
LogP3.70
Rot. Bonds8

About 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate

1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 23646526) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID23646526
Molecular FormulaC33H30F3N5O4
Molecular Weight617.63 g/mol
Exact Mass617.22
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(-c4cc[n+](C)cc4)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C31H29N5O2.C2HF3O2/c1-35-15-13-24(14-16-35)23-11-9-21(10-12-23)19-34-31(37)28-18-26-27(7-4-8-29(26)38-2)36(28)20-22-5-3-6-25(17-22)30(32)33;3-2(4,5)1(6)7/h3-18H,19-20H2,1-2H3,(H3-,32,33,34,37);(H,6,7)
InChIKeyQCLABKKZWHTHLG-UHFFFAOYSA-N
XLogP3.70
TPSA137.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate (CID 23646526) is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc(-c4cc[n+](C)cc4)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is QCLABKKZWHTHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2.C2HF3O2/c1-35-15-13-24(14-16-35)23-11-9-21(10-12-23)19-34-31(37)28-18-26-27(7-4-8-29(26)38-2)36(28)20-22-5-3-6-25(17-22)30(32)33;3-2(4,5)1(6)7/h3-18H,19-20H2,1-2H3,(H3-,32,33,34,37);(H,6,7).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 617.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]methyl]indole-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 23646526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).