7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

C23H24BrNO3S — CID 135123628

IUPAC7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCCSCC(=O)c1cc(Br)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C23H24BrNO3S/c1-3-29-14-20(26)16-11-18-21(19(24)12-16)25(22(27)23(18)9-4-10-23)13-15-5-7-17(28-2)8-6-15/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
InChIKeyRTIMGHWJUJXGEC-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.36
Rot. Bonds7

About 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123628) has the molecular formula C23H24BrNO3S and a molecular weight of 474.42 g/mol. Its IUPAC name is 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123628
Molecular FormulaC23H24BrNO3S
Molecular Weight474.42 g/mol
Exact Mass473.07
IUPAC Name7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCCSCC(=O)c1cc(Br)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C23H24BrNO3S/c1-3-29-14-20(26)16-11-18-21(19(24)12-16)25(22(27)23(18)9-4-10-23)13-15-5-7-17(28-2)8-6-15/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
InChIKeyRTIMGHWJUJXGEC-UHFFFAOYSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123628) is 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is CCSCC(=O)c1cc(Br)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is RTIMGHWJUJXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3S/c1-3-29-14-20(26)16-11-18-21(19(24)12-16)25(22(27)23(18)9-4-10-23)13-15-5-7-17(28-2)8-6-15/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 474.42 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-5'-(2-ethylsulfanylacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).