1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate

C30H26F3N5O4 — CID 10929908

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)c4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C28H25N5O2.C2HF3O2/c1-32-13-12-20(21-8-2-3-9-23(21)32)16-31-28(35)25-15-22-24(10-5-11-26(22)34)33(25)17-18-6-4-7-19(14-18)27(29)30;3-2(4,5)1(6)7/h2-15H,16-17H2,1H3,(H4-,29,30,31,34,35);(H,6,7)
InChIKeyCCABLHKKJABWIY-UHFFFAOYSA-N
MW577.56 g/mol
LogP2.89
Rot. Bonds6

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

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 10929908) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID10929908
Molecular FormulaC30H26F3N5O4
Molecular Weight577.56 g/mol
Exact Mass577.19
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)c4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C28H25N5O2.C2HF3O2/c1-32-13-12-20(21-8-2-3-9-23(21)32)16-31-28(35)25-15-22-24(10-5-11-26(22)34)33(25)17-18-6-4-7-19(14-18)27(29)30;3-2(4,5)1(6)7/h2-15H,16-17H2,1H3,(H4-,29,30,31,34,35);(H,6,7)
InChIKeyCCABLHKKJABWIY-UHFFFAOYSA-N
XLogP2.89
TPSA148.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate (CID 10929908) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)c4ccccc34)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is CCABLHKKJABWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2.C2HF3O2/c1-32-13-12-20(21-8-2-3-9-23(21)32)16-31-28(35)25-15-22-24(10-5-11-26(22)34)33(25)17-18-6-4-7-19(14-18)27(29)30;3-2(4,5)1(6)7/h2-15H,16-17H2,1H3,(H4-,29,30,31,34,35);(H,6,7).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 577.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(1-methylquinolin-1-ium-4-yl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 10929908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).