1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one

C45H38F2N6O3 — CID 174735286

IUPAC1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one
SMILESCOc1cc(NC(c2ccc(F)cc2)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccnc(OC)c2)c2ccc(F)cc2)c2c[nH]c3ccccc23)ccn1
InChIInChI=1S/C45H38F2N6O3/c1-55-39-23-31(19-21-48-39)52-43(27-11-15-29(46)16-12-27)41(35-25-50-37-9-5-3-7-33(35)37)45(54)42(36-26-51-38-10-6-4-8-34(36)38)44(28-13-17-30(47)18-14-28)53-32-20-22-49-40(24-32)56-2/h3-26,41-44,50-51H,1-2H3,(H,48,52)(H,49,53)
InChIKeyYRXKIZKHMVMFKQ-UHFFFAOYSA-N
MW748.83 g/mol
LogP9.88
Rot. Bonds14

About 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one

1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one (PubChem CID 174735286) has the molecular formula C45H38F2N6O3 and a molecular weight of 748.83 g/mol. Its IUPAC name is 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one.

Molecular Properties

Compound Name1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one
PubChem CID174735286
Molecular FormulaC45H38F2N6O3
Molecular Weight748.83 g/mol
Exact Mass748.30
IUPAC Name1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one
SMILESCOc1cc(NC(c2ccc(F)cc2)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccnc(OC)c2)c2ccc(F)cc2)c2c[nH]c3ccccc23)ccn1
InChIInChI=1S/C45H38F2N6O3/c1-55-39-23-31(19-21-48-39)52-43(27-11-15-29(46)16-12-27)41(35-25-50-37-9-5-3-7-33(35)37)45(54)42(36-26-51-38-10-6-4-8-34(36)38)44(28-13-17-30(47)18-14-28)53-32-20-22-49-40(24-32)56-2/h3-26,41-44,50-51H,1-2H3,(H,48,52)(H,49,53)
InChIKeyYRXKIZKHMVMFKQ-UHFFFAOYSA-N
XLogP9.88
TPSA116.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.83
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one?
The IUPAC name of 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one (CID 174735286) is 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one.
What is the SMILES notation for 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one?
The canonical SMILES for 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one is COc1cc(NC(c2ccc(F)cc2)C(C(=O)C(c2c[nH]c3ccccc23)C(Nc2ccnc(OC)c2)c2ccc(F)cc2)c2c[nH]c3ccccc23)ccn1.
What is the InChIKey of 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one?
The InChIKey is YRXKIZKHMVMFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38F2N6O3/c1-55-39-23-31(19-21-48-39)52-43(27-11-15-29(46)16-12-27)41(35-25-50-37-9-5-3-7-33(35)37)45(54)42(36-26-51-38-10-6-4-8-34(36)38)44(28-13-17-30(47)18-14-28)53-32-20-22-49-40(24-32)56-2/h3-26,41-44,50-51H,1-2H3,(H,48,52)(H,49,53).
What are the key properties of 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one?
1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one has a molecular weight of 748.83 g/mol, XLogP of 9.88, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-fluorophenyl)-2,4-bis(1H-indol-3-yl)-1,5-bis[(2-methoxy-4-pyridinyl)amino]pentan-3-one is sourced from PubChem (CID 174735286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).