1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one

C47H40F2N4O3 — CID 174735344

IUPAC1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCOc1ccccc1NC(c1ccccc1F)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccccc1F)c1c[nH]c2ccccc12
InChIInChI=1S/C47H40F2N4O3/c1-55-41-25-13-11-23-39(41)52-45(31-17-3-7-19-35(31)48)43(33-27-50-37-21-9-5-15-29(33)37)47(54)44(34-28-51-38-22-10-6-16-30(34)38)46(32-18-4-8-20-36(32)49)53-40-24-12-14-26-42(40)56-2/h3-28,43-46,50-53H,1-2H3
InChIKeyYLPFLFJHGRLBIY-UHFFFAOYSA-N
MW746.86 g/mol
LogP11.09
Rot. Bonds14

About 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one

1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (PubChem CID 174735344) has the molecular formula C47H40F2N4O3 and a molecular weight of 746.86 g/mol. Its IUPAC name is 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
PubChem CID174735344
Molecular FormulaC47H40F2N4O3
Molecular Weight746.86 g/mol
Exact Mass746.31
IUPAC Name1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one
SMILESCOc1ccccc1NC(c1ccccc1F)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccccc1F)c1c[nH]c2ccccc12
InChIInChI=1S/C47H40F2N4O3/c1-55-41-25-13-11-23-39(41)52-45(31-17-3-7-19-35(31)48)43(33-27-50-37-21-9-5-15-29(33)37)47(54)44(34-28-51-38-22-10-6-16-30(34)38)46(32-18-4-8-20-36(32)49)53-40-24-12-14-26-42(40)56-2/h3-28,43-46,50-53H,1-2H3
InChIKeyYLPFLFJHGRLBIY-UHFFFAOYSA-N
XLogP11.09
TPSA91.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 511.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The IUPAC name of 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one (CID 174735344) is 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one.
What is the SMILES notation for 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The canonical SMILES for 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is COc1ccccc1NC(c1ccccc1F)C(C(=O)C(c1c[nH]c2ccccc12)C(Nc1ccccc1OC)c1ccccc1F)c1c[nH]c2ccccc12.
What is the InChIKey of 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
The InChIKey is YLPFLFJHGRLBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F2N4O3/c1-55-41-25-13-11-23-39(41)52-45(31-17-3-7-19-35(31)48)43(33-27-50-37-21-9-5-15-29(33)37)47(54)44(34-28-51-38-22-10-6-16-30(34)38)46(32-18-4-8-20-36(32)49)53-40-24-12-14-26-42(40)56-2/h3-28,43-46,50-53H,1-2H3.
What are the key properties of 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one?
1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one has a molecular weight of 746.86 g/mol, XLogP of 11.09, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis(2-methoxyanilino)pentan-3-one is sourced from PubChem (CID 174735344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).