1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

C28H34N4O3S — CID 156540335

About 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 156540335) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-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-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 156540335
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-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)C2C3CC2CN(C(C)=O)C3)c2ccccc12
• InChI: InChI=1S/C28H34N4O3S/c1-15-10-24(36-5)22(27(34)30-15)12-29-28(35)26-17(3)32(23-9-7-6-8-21(23)26)16(2)25-19-11-20(25)14-31(13-19)18(4)33/h6-10,16,19-20,25H,11-14H2,1-5H3,(H,29,35)(H,30,34)
• InChIKey: VAAHYGSVIPIOFY-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 87.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-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-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 156540335) is 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-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-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-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-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-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)C2C3CC2CN(C(C)=O)C3)c2ccccc12.

What is the InChIKey of 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The InChIKey is VAAHYGSVIPIOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-15-10-24(36-5)22(27(34)30-15)12-29-28(35)26-17(3)32(23-9-7-6-8-21(23)26)16(2)25-19-11-20(25)14-31(13-19)18(4)33/h6-10,16,19-20,25H,11-14H2,1-5H3,(H,29,35)(H,30,34).

What are the key properties of 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-acetyl-3-azabicyclo[3.1.1]heptan-6-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 156540335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).