4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one

C84H102F9N9O9 — CID 159121363

About 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one

4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one (PubChem CID 159121363) has the molecular formula C84H102F9N9O9 and a molecular weight of 1552.78 g/mol. Its IUPAC name is 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
• PubChem CID: 159121363
• Molecular Formula: C84H102F9N9O9
• Molecular Weight: 1552.78 g/mol
• Exact Mass: 1551.77
• IUPAC Name: 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
• SMILES: COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12
• InChI: InChI=1S/3C28H34F3N3O3/c3*1-16-14-24(37-5)21(27(36)32-16)10-11-23(35)26-18(3)34(22-9-7-6-8-20(22)26)17(2)19-12-13-33(4)25(15-19)28(29,30)31/h3*6-9,14,17,19,25H,10-13,15H2,1-5H3,(H,32,36)
• InChIKey: KFSREPZYPHIABK-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 201.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.78
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

The IUPAC name of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one (CID 159121363) is 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one.

What is the SMILES notation for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

The canonical SMILES for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one is COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.

What is the InChIKey of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

The InChIKey is KFSREPZYPHIABK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H34F3N3O3/c3*1-16-14-24(37-5)21(27(36)32-16)10-11-23(35)26-18(3)34(22-9-7-6-8-20(22)26)17(2)19-12-13-33(4)25(15-19)28(29,30)31/h3*6-9,14,17,19,25H,10-13,15H2,1-5H3,(H,32,36).

What are the key properties of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one has a molecular weight of 1552.78 g/mol, XLogP of 16.81, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one is sourced from PubChem (CID 159121363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).