3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C32H36N4O4S — CID 58046757

About 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58046757) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 58046757
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CS(=O)(=O)Cc1ccc(N2CN(c3ccccc3)C3(CCN(CCCN4C(=O)Cc5ccccc54)CC3)C2=O)cc1
• InChI: InChI=1S/C32H36N4O4S/c1-41(39,40)23-25-12-14-27(15-13-25)35-24-36(28-9-3-2-4-10-28)32(31(35)38)16-20-33(21-17-32)18-7-19-34-29-11-6-5-8-26(29)22-30(34)37/h2-6,8-15H,7,16-24H2,1H3
• InChIKey: LLHJYMCNCVYWCS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 58046757) is 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CS(=O)(=O)Cc1ccc(N2CN(c3ccccc3)C3(CCN(CCCN4C(=O)Cc5ccccc54)CC3)C2=O)cc1.

What is the InChIKey of 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is LLHJYMCNCVYWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-41(39,40)23-25-12-14-27(15-13-25)35-24-36(28-9-3-2-4-10-28)32(31(35)38)16-20-33(21-17-32)18-7-19-34-29-11-6-5-8-26(29)22-30(34)37/h2-6,8-15H,7,16-24H2,1H3.

What are the key properties of 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 572.73 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(methylsulfonylmethyl)phenyl]-8-[3-(2-oxo-3H-indol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58046757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).