4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide

C28H32N4O3S — CID 174423366

About 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide

4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide (PubChem CID 174423366) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide
• PubChem CID: 174423366
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide
• SMILES: CS(=O)(=O)c1[nH]c2cccc(C3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3)c2c1C(N)=O
• InChI: InChI=1S/C28H32N4O3S/c1-36(34,35)27-25(26(30)33)24-22(6-5-7-23(24)31-27)28(11-3-2-4-12-28)13-15-32-14-10-20-16-19(17-29)8-9-21(20)18-32/h5-9,16,31H,2-4,10-15,18H2,1H3,(H2,30,33)
• InChIKey: VEYNWZYSDTZJKO-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 120.05 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	504.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide?

The IUPAC name of 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide (CID 174423366) is 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide.

What is the SMILES notation for 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide?

The canonical SMILES for 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide is CS(=O)(=O)c1[nH]c2cccc(C3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3)c2c1C(N)=O.

What is the InChIKey of 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide?

The InChIKey is VEYNWZYSDTZJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-36(34,35)27-25(26(30)33)24-22(6-5-7-23(24)31-27)28(11-3-2-4-12-28)13-15-32-14-10-20-16-19(17-29)8-9-21(20)18-32/h5-9,16,31H,2-4,10-15,18H2,1H3,(H2,30,33).

What are the key properties of 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide?

4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide is sourced from PubChem (CID 174423366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).