4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one

C30H40N4O4S — CID 153158091

About 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one

4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one (PubChem CID 153158091) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
• PubChem CID: 153158091
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
• SMILES: Cc1cc(C)c(CCC(=O)c2c(C)n([C@H](C)C3CCN(S(=O)(=O)C4CN(C)C4)CC3)c3ccccc23)c(=O)[nH]1
• InChI: InChI=1S/C30H40N4O4S/c1-19-16-20(2)31-30(36)25(19)10-11-28(35)29-22(4)34(27-9-7-6-8-26(27)29)21(3)23-12-14-33(15-13-23)39(37,38)24-17-32(5)18-24/h6-9,16,21,23-24H,10-15,17-18H2,1-5H3,(H,31,36)/t21-/m1/s1
• InChIKey: WBUNVJYUYXQACK-OAQYLSRUSA-N
• XLogP: 3.99
• TPSA: 95.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

The IUPAC name of 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one (CID 153158091) is 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one.

What is the SMILES notation for 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

The canonical SMILES for 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one is Cc1cc(C)c(CCC(=O)c2c(C)n([C@H](C)C3CCN(S(=O)(=O)C4CN(C)C4)CC3)c3ccccc23)c(=O)[nH]1.

What is the InChIKey of 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

The InChIKey is WBUNVJYUYXQACK-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-19-16-20(2)31-30(36)25(19)10-11-28(35)29-22(4)34(27-9-7-6-8-26(27)29)21(3)23-12-14-33(15-13-23)39(37,38)24-17-32(5)18-24/h6-9,16,21,23-24H,10-15,17-18H2,1-5H3,(H,31,36)/t21-/m1/s1.

What are the key properties of 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?

4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one has a molecular weight of 552.74 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one is sourced from PubChem (CID 153158091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).