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

C37H48N4O3S — CID 175436273

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

1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 175436273) has the molecular formula C37H48N4O3S and a molecular weight of 628.88 g/mol. Its IUPAC name is 1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-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-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 175436273
• Molecular Formula: C37H48N4O3S
• Molecular Weight: 628.88 g/mol
• Exact Mass: 628.34
• IUPAC Name: 1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-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)C2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c2ccccc12
• InChI: InChI=1S/C37H48N4O3S/c1-22-13-32(45-4)30(35(43)39-22)21-38-36(44)34-24(3)41(31-8-6-5-7-29(31)34)23(2)28-9-11-40(12-10-28)33(42)20-37-17-25-14-26(18-37)16-27(15-25)19-37/h5-8,13,23,25-28H,9-12,14-21H2,1-4H3,(H,38,44)(H,39,43)
• InChIKey: NWIIWEFINPFERS-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 87.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.88
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-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-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 175436273) is 1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-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-[1-[2-(1-adamantyl)acetyl]piperidin-4-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-[1-[2-(1-adamantyl)acetyl]piperidin-4-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)C2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c2ccccc12.

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

The InChIKey is NWIIWEFINPFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3S/c1-22-13-32(45-4)30(35(43)39-22)21-38-36(44)34-24(3)41(31-8-6-5-7-29(31)34)23(2)28-9-11-40(12-10-28)33(42)20-37-17-25-14-26(18-37)16-27(15-25)19-37/h5-8,13,23,25-28H,9-12,14-21H2,1-4H3,(H,38,44)(H,39,43).

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

1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 628.88 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 175436273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).