3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine

C69H83N13O6 — CID 158905207

IUPAC3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2c(c1)CC(c1ccc(-c3nc4ccc(OCCCN(C)C)cc4[nH]3)c(OCCCn3cc(CCOc4cc(-c5nc6ccc(OCCCN(C)C)cc6[nH]5)ccc4C4=Nc5ccc(OCCCN(C)C)cc5C4)nn3)c1)=N2
InChIInChI=1S/C69H83N13O6/c1-78(2)27-9-32-83-52-16-22-58-49(38-52)40-62(70-58)47-14-21-57(69-73-61-25-19-55(45-65(61)75-69)86-35-12-30-81(7)8)67(42-47)87-36-13-31-82-46-51(76-77-82)26-37-88-66-43-48(68-72-60-24-18-54(44-64(60)74-68)85-34-11-29-80(5)6)15-20-56(66)63-41-50-39-53(17-23-59(50)71-63)84-33-10-28-79(3)4/h14-25,38-39,42-46H,9-13,26-37,40-41H2,1-8H3,(H,72,74)(H,73,75)
InChIKeyMNBWOKXSZYANIF-UHFFFAOYSA-N
MW1190.51 g/mol
LogP11.13
Rot. Bonds33

About 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 158905207) has the molecular formula C69H83N13O6 and a molecular weight of 1190.51 g/mol. Its IUPAC name is 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID158905207
Molecular FormulaC69H83N13O6
Molecular Weight1190.51 g/mol
Exact Mass1189.66
IUPAC Name3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2c(c1)CC(c1ccc(-c3nc4ccc(OCCCN(C)C)cc4[nH]3)c(OCCCn3cc(CCOc4cc(-c5nc6ccc(OCCCN(C)C)cc6[nH]5)ccc4C4=Nc5ccc(OCCCN(C)C)cc5C4)nn3)c1)=N2
InChIInChI=1S/C69H83N13O6/c1-78(2)27-9-32-83-52-16-22-58-49(38-52)40-62(70-58)47-14-21-57(69-73-61-25-19-55(45-65(61)75-69)86-35-12-30-81(7)8)67(42-47)87-36-13-31-82-46-51(76-77-82)26-37-88-66-43-48(68-72-60-24-18-54(44-64(60)74-68)85-34-11-29-80(5)6)15-20-56(66)63-41-50-39-53(17-23-59(50)71-63)84-33-10-28-79(3)4/h14-25,38-39,42-46H,9-13,26-37,40-41H2,1-8H3,(H,72,74)(H,73,75)
InChIKeyMNBWOKXSZYANIF-UHFFFAOYSA-N
XLogP11.13
TPSA181.13 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.51
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine (CID 158905207) is 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc2c(c1)CC(c1ccc(-c3nc4ccc(OCCCN(C)C)cc4[nH]3)c(OCCCn3cc(CCOc4cc(-c5nc6ccc(OCCCN(C)C)cc6[nH]5)ccc4C4=Nc5ccc(OCCCN(C)C)cc5C4)nn3)c1)=N2.
What is the InChIKey of 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is MNBWOKXSZYANIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H83N13O6/c1-78(2)27-9-32-83-52-16-22-58-49(38-52)40-62(70-58)47-14-21-57(69-73-61-25-19-55(45-65(61)75-69)86-35-12-30-81(7)8)67(42-47)87-36-13-31-82-46-51(76-77-82)26-37-88-66-43-48(68-72-60-24-18-54(44-64(60)74-68)85-34-11-29-80(5)6)15-20-56(66)63-41-50-39-53(17-23-59(50)71-63)84-33-10-28-79(3)4/h14-25,38-39,42-46H,9-13,26-37,40-41H2,1-8H3,(H,72,74)(H,73,75).
What are the key properties of 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 1190.51 g/mol, XLogP of 11.13, 33 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 158905207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).