2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one

C45H40F2N8O5 — CID 174735539

About 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one

2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one (PubChem CID 174735539) has the molecular formula C45H40F2N8O5 and a molecular weight of 810.86 g/mol. Its IUPAC name is 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one
• PubChem CID: 174735539
• Molecular Formula: C45H40F2N8O5
• Molecular Weight: 810.86 g/mol
• Exact Mass: 810.31
• IUPAC Name: 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one
• SMILES: COc1cncc(NC(c2ccc(OC)nc2)C(C(=O)C(c2c[nH]c3ccc(F)cc23)C(Nc2cncc(OC)c2)c2ccc(OC)nc2)c2c[nH]c3ccc(F)cc23)c1
• InChI: InChI=1S/C45H40F2N8O5/c1-57-31-15-29(19-48-21-31)54-43(25-5-11-39(59-3)52-17-25)41(35-23-50-37-9-7-27(46)13-33(35)37)45(56)42(36-24-51-38-10-8-28(47)14-34(36)38)44(26-6-12-40(60-4)53-18-26)55-30-16-32(58-2)22-49-20-30/h5-24,41-44,50-51,54-55H,1-4H3
• InChIKey: SGRKESOPJXNEBN-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 161.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.86
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one?

The IUPAC name of 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one (CID 174735539) is 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one.

What is the SMILES notation for 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one?

The canonical SMILES for 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one is COc1cncc(NC(c2ccc(OC)nc2)C(C(=O)C(c2c[nH]c3ccc(F)cc23)C(Nc2cncc(OC)c2)c2ccc(OC)nc2)c2c[nH]c3ccc(F)cc23)c1.

What is the InChIKey of 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one?

The InChIKey is SGRKESOPJXNEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F2N8O5/c1-57-31-15-29(19-48-21-31)54-43(25-5-11-39(59-3)52-17-25)41(35-23-50-37-9-7-27(46)13-33(35)37)45(56)42(36-24-51-38-10-8-28(47)14-34(36)38)44(26-6-12-40(60-4)53-18-26)55-30-16-32(58-2)22-49-20-30/h5-24,41-44,50-51,54-55H,1-4H3.

What are the key properties of 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one?

2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one has a molecular weight of 810.86 g/mol, XLogP of 8.69, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(5-fluoro-1H-indol-3-yl)-1,5-bis(6-methoxy-3-pyridinyl)-1,5-bis[(5-methoxy-3-pyridinyl)amino]pentan-3-one is sourced from PubChem (CID 174735539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).