bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)

C52H46F8N10O6 — CID 139902853

About bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)

bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) (PubChem CID 139902853) has the molecular formula C52H46F8N10O6 and a molecular weight of 1058.99 g/mol. Its IUPAC name is bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
• PubChem CID: 139902853
• Molecular Formula: C52H46F8N10O6
• Molecular Weight: 1058.99 g/mol
• Exact Mass: 1058.35
• IUPAC Name: bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)cc3cc(F)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)cc3cc(F)ccc32)c1
• InChI: InChI=1S/2C24H22FN5O.2C2HF3O2/c2*1-29-9-7-16(8-10-29)14-28-24(31)22-13-19-12-20(25)5-6-21(19)30(22)15-17-3-2-4-18(11-17)23(26)27;2*3-2(4,5)1(6)7/h2*2-13H,14-15H2,1H3,(H3-,26,27,28,31);2*(H,6,7)
• InChIKey: BJNCKHVZBUCFMK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 255.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.99
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) (CID 139902853) is bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)cc3cc(F)ccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)cc3cc(F)ccc32)c1.

What is the InChIKey of bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?

The InChIKey is BJNCKHVZBUCFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22FN5O.2C2HF3O2/c2*1-29-9-7-16(8-10-29)14-28-24(31)22-13-19-12-20(25)5-6-21(19)30(22)15-17-3-2-4-18(11-17)23(26)27;2*3-2(4,5)1(6)7/h2*2-13H,14-15H2,1H3,(H3-,26,27,28,31);2*(H,6,7).

What are the key properties of bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?

bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1058.99 g/mol, XLogP of 4.33, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139902853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).