1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

C29H38N4O4S — CID 166666528

About 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 166666528) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 166666528
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2OCC(N3CC(C)(C)C3)CO2)c2ccccc12
• InChI: InChI=1S/C29H38N4O4S/c1-17-11-24(38-6)22(26(34)31-17)12-30-27(35)25-18(2)33(23-10-8-7-9-21(23)25)19(3)28-36-13-20(14-37-28)32-15-29(4,5)16-32/h7-11,19-20,28H,12-16H2,1-6H3,(H,30,35)(H,31,34)
• InChIKey: STKORLUTMRRBIV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The IUPAC name of 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 166666528) is 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

What is the SMILES notation for 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The canonical SMILES for 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2OCC(N3CC(C)(C)C3)CO2)c2ccccc12.

What is the InChIKey of 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The InChIKey is STKORLUTMRRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-17-11-24(38-6)22(26(34)31-17)12-30-27(35)25-18(2)33(23-10-8-7-9-21(23)25)19(3)28-36-13-20(14-37-28)32-15-29(4,5)16-32/h7-11,19-20,28H,12-16H2,1-6H3,(H,30,35)(H,31,34).

What are the key properties of 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 538.71 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 166666528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).