2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide

C43H45ClFN3O6 — CID 177267054

IUPAC2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide
SMILESCN(CCCOCCOCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C43H45ClFN3O6/c1-48(43(50)42(49)40-37-5-2-3-6-38(37)47-41(40)32-12-14-34(44)15-13-32)20-4-21-51-23-25-53-26-24-52-22-19-46-29-31-7-11-33-28-36(54-39(33)27-31)18-10-30-8-16-35(45)17-9-30/h2-3,5-9,11-17,27-28,46-47H,4,10,18-26,29H2,1H3
InChIKeyTWISSESPPVKFAY-UHFFFAOYSA-N
MW754.30 g/mol
LogP8.03
Rot. Bonds21

About 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide

2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide (PubChem CID 177267054) has the molecular formula C43H45ClFN3O6 and a molecular weight of 754.30 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide
PubChem CID177267054
Molecular FormulaC43H45ClFN3O6
Molecular Weight754.30 g/mol
Exact Mass753.30
IUPAC Name2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide
SMILESCN(CCCOCCOCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C43H45ClFN3O6/c1-48(43(50)42(49)40-37-5-2-3-6-38(37)47-41(40)32-12-14-34(44)15-13-32)20-4-21-51-23-25-53-26-24-52-22-19-46-29-31-7-11-33-28-36(54-39(33)27-31)18-10-30-8-16-35(45)17-9-30/h2-3,5-9,11-17,27-28,46-47H,4,10,18-26,29H2,1H3
InChIKeyTWISSESPPVKFAY-UHFFFAOYSA-N
XLogP8.03
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.30
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide (CID 177267054) is 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide is CN(CCCOCCOCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide?
The InChIKey is TWISSESPPVKFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClFN3O6/c1-48(43(50)42(49)40-37-5-2-3-6-38(37)47-41(40)32-12-14-34(44)15-13-32)20-4-21-51-23-25-53-26-24-52-22-19-46-29-31-7-11-33-28-36(54-39(33)27-31)18-10-30-8-16-35(45)17-9-30/h2-3,5-9,11-17,27-28,46-47H,4,10,18-26,29H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide?
2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide has a molecular weight of 754.30 g/mol, XLogP of 8.03, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 177267054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).