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

IUPAC7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)/C=C(/SC)N4CCOCC4)cc(Br)c32)cc1
InChIInChI=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+
InChIKeyOITGVBCZHLJERD-LFVJCYFKSA-N
MW557.51 g/mol
LogP5.15
Rot. Bonds7

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 Name7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123745
Molecular FormulaC27H29BrN2O4S
Molecular Weight557.51 g/mol
Exact Mass556.10
IUPAC Name7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)/C=C(/SC)N4CCOCC4)cc(Br)c32)cc1
InChIInChI=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+
InChIKeyOITGVBCZHLJERD-LFVJCYFKSA-N
XLogP5.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).