2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

C47H49F3N11O2+ — CID 171393628

IUPAC2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
SMILESCNC(=O)CC1(C)/C(=C\C=C\C=C\C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)N(C)c2ccccc21
InChIInChI=1S/C47H48F3N11O2/c1-45(2)35-24-32(47(48,49)50)21-22-37(35)61(38(45)15-7-6-8-16-39-46(3,25-40(62)52-4)34-13-9-10-14-36(34)59(39)5)23-11-12-33-27-60(58-57-33)26-30-17-19-31(20-18-30)28-63-43-41-42(54-29-53-41)55-44(51)56-43/h6-10,13-22,24,27,29H,11-12,23,25-26,28H2,1-5H3,(H3-,51,52,53,54,55,56,57,58,62)/p+1
InChIKeyXXNIKTIITDNSHV-UHFFFAOYSA-O
MW856.98 g/mol
LogP7.72
Rot. Bonds14

About 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (PubChem CID 171393628) has the molecular formula C47H49F3N11O2+ and a molecular weight of 856.98 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
PubChem CID171393628
Molecular FormulaC47H49F3N11O2+
Molecular Weight856.98 g/mol
Exact Mass856.40
IUPAC Name2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
SMILESCNC(=O)CC1(C)/C(=C\C=C\C=C\C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)N(C)c2ccccc21
InChIInChI=1S/C47H48F3N11O2/c1-45(2)35-24-32(47(48,49)50)21-22-37(35)61(38(45)15-7-6-8-16-39-46(3,25-40(62)52-4)34-13-9-10-14-36(34)59(39)5)23-11-12-33-27-60(58-57-33)26-30-17-19-31(20-18-30)28-63-43-41-42(54-29-53-41)55-44(51)56-43/h6-10,13-22,24,27,29H,11-12,23,25-26,28H2,1-5H3,(H3-,51,52,53,54,55,56,57,58,62)/p+1
InChIKeyXXNIKTIITDNSHV-UHFFFAOYSA-O
XLogP7.72
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (CID 171393628) is 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is CNC(=O)CC1(C)/C(=C\C=C\C=C\C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)N(C)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
The InChIKey is XXNIKTIITDNSHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H48F3N11O2/c1-45(2)35-24-32(47(48,49)50)21-22-37(35)61(38(45)15-7-6-8-16-39-46(3,25-40(62)52-4)34-13-9-10-14-36(34)59(39)5)23-11-12-33-27-60(58-57-33)26-30-17-19-31(20-18-30)28-63-43-41-42(54-29-53-41)55-44(51)56-43/h6-10,13-22,24,27,29H,11-12,23,25-26,28H2,1-5H3,(H3-,51,52,53,54,55,56,57,58,62)/p+1.
What are the key properties of 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide has a molecular weight of 856.98 g/mol, XLogP of 7.72, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 171393628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).