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

C46H48F3N10O2+ — CID 171393634

IUPAC2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol
SMILESCC1(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+](CCO)c2ccccc21
InChIInChI=1S/C46H48F3N10O2/c1-44(2)34-12-8-9-13-36(34)59(23-24-60)38(44)14-6-5-7-15-39-45(3,4)35-25-32(46(47,48)49)20-21-37(35)58(39)22-10-11-33-27-57(56-55-33)26-30-16-18-31(19-17-30)28-61-42-40-41(52-29-51-40)53-43(50)54-42/h5-9,12-21,25,27,29,60H,10-11,22-24,26,28H2,1-4H3,(H3,50,51,52,53,54)/q+1
InChIKeyLVLHRYURRUJYJZ-UHFFFAOYSA-N
MW829.95 g/mol
LogP7.97
Rot. Bonds14

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

2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol (PubChem CID 171393634) has the molecular formula C46H48F3N10O2+ and a molecular weight of 829.95 g/mol. Its IUPAC name is 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol
PubChem CID171393634
Molecular FormulaC46H48F3N10O2+
Molecular Weight829.95 g/mol
Exact Mass829.39
IUPAC Name2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol
SMILESCC1(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+](CCO)c2ccccc21
InChIInChI=1S/C46H48F3N10O2/c1-44(2)34-12-8-9-13-36(34)59(23-24-60)38(44)14-6-5-7-15-39-45(3,4)35-25-32(46(47,48)49)20-21-37(35)58(39)22-10-11-33-27-57(56-55-33)26-30-16-18-31(19-17-30)28-61-42-40-41(52-29-51-40)53-43(50)54-42/h5-9,12-21,25,27,29,60H,10-11,22-24,26,28H2,1-4H3,(H3,50,51,52,53,54)/q+1
InChIKeyLVLHRYURRUJYJZ-UHFFFAOYSA-N
XLogP7.97
TPSA146.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.95
LogP ≤ 57.97
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-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol (CID 171393634) is 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol is 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+](CCO)c2ccccc21.
What is the InChIKey of 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol?
The InChIKey is LVLHRYURRUJYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F3N10O2/c1-44(2)34-12-8-9-13-36(34)59(23-24-60)38(44)14-6-5-7-15-39-45(3,4)35-25-32(46(47,48)49)20-21-37(35)58(39)22-10-11-33-27-57(56-55-33)26-30-16-18-31(19-17-30)28-61-42-40-41(52-29-51-40)53-43(50)54-42/h5-9,12-21,25,27,29,60H,10-11,22-24,26,28H2,1-4H3,(H3,50,51,52,53,54)/q+1.
What are the key properties of 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol?
2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol has a molecular weight of 829.95 g/mol, XLogP of 7.97, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1E,3Z,5Z)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethanol is sourced from PubChem (CID 171393634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).