bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)

C56H52F6N10O10 — CID 139902836

IUPACbis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)
SMILESO=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)c(C(=O)OC)c3ccccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)c(C(=O)OC)c3ccccc32)c1
InChIInChI=1S/2C26H25N5O3.2C2HF3O2/c2*1-30-12-10-17(11-13-30)15-29-25(32)23-22(26(33)34-2)20-8-3-4-9-21(20)31(23)16-18-6-5-7-19(14-18)24(27)28;2*3-2(4,5)1(6)7/h2*3-14H,15-16H2,1-2H3,(H3-,27,28,29,32);2*(H,6,7)
InChIKeyADJYEICGNJOZJE-UHFFFAOYSA-N
MW1139.08 g/mol
LogP3.63
Rot. Bonds14

About bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)

bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate) (PubChem CID 139902836) has the molecular formula C56H52F6N10O10 and a molecular weight of 1139.08 g/mol. Its IUPAC name is bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)
PubChem CID139902836
Molecular FormulaC56H52F6N10O10
Molecular Weight1139.08 g/mol
Exact Mass1138.38
IUPAC Namebis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)
SMILESO=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)c(C(=O)OC)c3ccccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)c(C(=O)OC)c3ccccc32)c1
InChIInChI=1S/2C26H25N5O3.2C2HF3O2/c2*1-30-12-10-17(11-13-30)15-29-25(32)23-22(26(33)34-2)20-8-3-4-9-21(20)31(23)16-18-6-5-7-19(14-18)24(27)28;2*3-2(4,5)1(6)7/h2*3-14H,15-16H2,1-2H3,(H3-,27,28,29,32);2*(H,6,7)
InChIKeyADJYEICGNJOZJE-UHFFFAOYSA-N
XLogP3.63
TPSA308.42 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.08
LogP ≤ 53.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate) (CID 139902836) is bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);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)c(C(=O)OC)c3ccccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)c(C(=O)OC)c3ccccc32)c1.
What is the InChIKey of bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)?
The InChIKey is ADJYEICGNJOZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25N5O3.2C2HF3O2/c2*1-30-12-10-17(11-13-30)15-29-25(32)23-22(26(33)34-2)20-8-3-4-9-21(20)31(23)16-18-6-5-7-19(14-18)24(27)28;2*3-2(4,5)1(6)7/h2*3-14H,15-16H2,1-2H3,(H3-,27,28,29,32);2*(H,6,7).
What are the key properties of bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate)?
bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1139.08 g/mol, XLogP of 3.63, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139902836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).