1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one

C43H46ClFN2O6 — CID 177320339

IUPAC1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one
SMILESO=C(CCCOCCOCCOCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C43H46ClFN2O6/c44-35-14-12-33(13-15-35)43-42(38-4-1-2-5-39(38)47-43)40(48)6-3-20-49-22-24-51-26-27-52-25-23-50-21-19-46-30-32-7-11-34-29-37(53-41(34)28-32)18-10-31-8-16-36(45)17-9-31/h1-2,4-5,7-9,11-17,28-29,46-47H,3,6,10,18-27,30H2
InChIKeyKHIFZGLQRVOYSX-UHFFFAOYSA-N
MW741.30 g/mol
LogP8.98
Rot. Bonds23

About 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one

1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one (PubChem CID 177320339) has the molecular formula C43H46ClFN2O6 and a molecular weight of 741.30 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one
PubChem CID177320339
Molecular FormulaC43H46ClFN2O6
Molecular Weight741.30 g/mol
Exact Mass740.30
IUPAC Name1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one
SMILESO=C(CCCOCCOCCOCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C43H46ClFN2O6/c44-35-14-12-33(13-15-35)43-42(38-4-1-2-5-39(38)47-43)40(48)6-3-20-49-22-24-51-26-27-52-25-23-50-21-19-46-30-32-7-11-34-29-37(53-41(34)28-32)18-10-31-8-16-36(45)17-9-31/h1-2,4-5,7-9,11-17,28-29,46-47H,3,6,10,18-27,30H2
InChIKeyKHIFZGLQRVOYSX-UHFFFAOYSA-N
XLogP8.98
TPSA94.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.30
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one (CID 177320339) is 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one is O=C(CCCOCCOCCOCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one?
The InChIKey is KHIFZGLQRVOYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClFN2O6/c44-35-14-12-33(13-15-35)43-42(38-4-1-2-5-39(38)47-43)40(48)6-3-20-49-22-24-51-26-27-52-25-23-50-21-19-46-30-32-7-11-34-29-37(53-41(34)28-32)18-10-31-8-16-36(45)17-9-31/h1-2,4-5,7-9,11-17,28-29,46-47H,3,6,10,18-27,30H2.
What are the key properties of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one?
1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one has a molecular weight of 741.30 g/mol, XLogP of 8.98, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one is sourced from PubChem (CID 177320339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).