7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one

C27H29BrN2O4S — CID 135123745

About 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one

7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123745) has the molecular formula C27H29BrN2O4S and a molecular weight of 557.51 g/mol. Its IUPAC name is 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one
• PubChem CID: 135123745
• Molecular Formula: C27H29BrN2O4S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.10
• IUPAC Name: 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)/C=C(/SC)N4CCOCC4)cc(Br)c32)cc1
• InChI: InChI=1S/C27H29BrN2O4S/c1-33-20-6-4-18(5-7-20)17-30-25-21(27(26(30)32)8-3-9-27)14-19(15-22(25)28)23(31)16-24(35-2)29-10-12-34-13-11-29/h4-7,14-16H,3,8-13,17H2,1-2H3/b24-16+
• InChIKey: OITGVBCZHLJERD-LFVJCYFKSA-N
• XLogP: 5.15
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one?

The IUPAC name of 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123745) is 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one.

What is the SMILES notation for 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one?

The canonical SMILES for 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)/C=C(/SC)N4CCOCC4)cc(Br)c32)cc1.

What is the InChIKey of 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one?

The InChIKey is OITGVBCZHLJERD-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H29BrN2O4S/c1-33-20-6-4-18(5-7-20)17-30-25-21(27(26(30)32)8-3-9-27)14-19(15-22(25)28)23(31)16-24(35-2)29-10-12-34-13-11-29/h4-7,14-16H,3,8-13,17H2,1-2H3/b24-16+.

What are the key properties of 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one?

7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 557.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).