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

C27H36N4O3S — CID 166177727

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

1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 166177727) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 166177727
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
• SMILES: CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CCO)CC2)c2ccccc12
• InChI: InChI=1S/C27H36N4O3S/c1-17-15-24(35-4)22(26(33)29-17)16-28-27(34)25-19(3)31(23-8-6-5-7-21(23)25)18(2)20-9-11-30(12-10-20)13-14-32/h5-8,15,18,20,22,32H,9-14,16H2,1-4H3,(H,28,34)/t18-,22?/m1/s1
• InChIKey: SWLIGSHGLMVUER-ZZWBGTBQSA-N
• XLogP: 3.81
• TPSA: 86.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide?

The IUPAC name of 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 166177727) is 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide.

What is the SMILES notation for 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide?

The canonical SMILES for 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CCO)CC2)c2ccccc12.

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

The InChIKey is SWLIGSHGLMVUER-ZZWBGTBQSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-17-15-24(35-4)22(26(33)29-17)16-28-27(34)25-19(3)31(23-8-6-5-7-21(23)25)18(2)20-9-11-30(12-10-20)13-14-32/h5-8,15,18,20,22,32H,9-14,16H2,1-4H3,(H,28,34)/t18-,22?/m1/s1.

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

1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 166177727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).