4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide

C73H71N15O4 — CID 138649305

IUPAC4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(CCCNC(=O)c8ccc(C9=Nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10C9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C73H71N15O4/c1-86(2)36-7-39-92-59-28-23-49(24-29-59)70-80-62-32-27-56(43-67(62)83-70)55-26-31-61-66(42-55)82-68(79-61)47-11-17-51(18-12-47)72(90)75-34-6-37-88-45-58(84-85-88)8-5-33-74-71(89)50-15-9-46(10-16-50)63-44-57-22-21-53(40-64(57)77-63)54-25-30-60-65(41-54)81-69(78-60)48-13-19-52(20-14-48)73(91)76-35-38-87(3)4/h9-32,40-43,45H,5-8,33-39,44H2,1-4H3,(H,74,89)(H,75,90)(H,76,91)(H,78,81)(H,79,82)(H,80,83)
InChIKeyOGQHZLAQIIKJMM-UHFFFAOYSA-N
MW1222.47 g/mol
LogP11.72
Rot. Bonds25

About 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide

4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide (PubChem CID 138649305) has the molecular formula C73H71N15O4 and a molecular weight of 1222.47 g/mol. Its IUPAC name is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide.

Molecular Properties

Compound Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
PubChem CID138649305
Molecular FormulaC73H71N15O4
Molecular Weight1222.47 g/mol
Exact Mass1221.58
IUPAC Name4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide
SMILESCN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(CCCNC(=O)c8ccc(C9=Nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10C9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1
InChIInChI=1S/C73H71N15O4/c1-86(2)36-7-39-92-59-28-23-49(24-29-59)70-80-62-32-27-56(43-67(62)83-70)55-26-31-61-66(42-55)82-68(79-61)47-11-17-51(18-12-47)72(90)75-34-6-37-88-45-58(84-85-88)8-5-33-74-71(89)50-15-9-46(10-16-50)63-44-57-22-21-53(40-64(57)77-63)54-25-30-60-65(41-54)81-69(78-60)48-13-19-52(20-14-48)73(91)76-35-38-87(3)4/h9-32,40-43,45H,5-8,33-39,44H2,1-4H3,(H,74,89)(H,75,90)(H,76,91)(H,78,81)(H,79,82)(H,80,83)
InChIKeyOGQHZLAQIIKJMM-UHFFFAOYSA-N
XLogP11.72
TPSA232.12 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001222.47
LogP ≤ 511.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
The IUPAC name of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide (CID 138649305) is 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide.
What is the SMILES notation for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
The canonical SMILES for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide is CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(C(=O)NCCCn7cc(CCCNC(=O)c8ccc(C9=Nc%10cc(-c%11ccc%12[nH]c(-c%13ccc(C(=O)NCCN(C)C)cc%13)nc%12c%11)ccc%10C9)cc8)nn7)cc6)nc5c4)ccc3[nH]2)cc1.
What is the InChIKey of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
The InChIKey is OGQHZLAQIIKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H71N15O4/c1-86(2)36-7-39-92-59-28-23-49(24-29-59)70-80-62-32-27-56(43-67(62)83-70)55-26-31-61-66(42-55)82-68(79-61)47-11-17-51(18-12-47)72(90)75-34-6-37-88-45-58(84-85-88)8-5-33-74-71(89)50-15-9-46(10-16-50)63-44-57-22-21-53(40-64(57)77-63)54-25-30-60-65(41-54)81-69(78-60)48-13-19-52(20-14-48)73(91)76-35-38-87(3)4/h9-32,40-43,45H,5-8,33-39,44H2,1-4H3,(H,74,89)(H,75,90)(H,76,91)(H,78,81)(H,79,82)(H,80,83).
What are the key properties of 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide?
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide has a molecular weight of 1222.47 g/mol, XLogP of 11.72, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]-N-[3-[1-[3-[[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl]triazol-4-yl]propyl]benzamide is sourced from PubChem (CID 138649305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).