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

C21H24BrNO3 — CID 142375700

IUPAC5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane
SMILESCC.COc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(O)c32)cc1
InChIInChI=1S/C19H18BrNO3.C2H6/c1-24-14-5-3-12(4-6-14)11-21-17-15(9-13(20)10-16(17)22)19(18(21)23)7-2-8-19;1-2/h3-6,9-10,22H,2,7-8,11H2,1H3;1-2H3
InChIKeyHNQWAAPOGBTFDD-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.16
Rot. Bonds3

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

5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane (PubChem CID 142375700) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane.

Molecular Properties

Compound Name5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane
PubChem CID142375700
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane
SMILESCC.COc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(O)c32)cc1
InChIInChI=1S/C19H18BrNO3.C2H6/c1-24-14-5-3-12(4-6-14)11-21-17-15(9-13(20)10-16(17)22)19(18(21)23)7-2-8-19;1-2/h3-6,9-10,22H,2,7-8,11H2,1H3;1-2H3
InChIKeyHNQWAAPOGBTFDD-UHFFFAOYSA-N
XLogP5.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane?
The IUPAC name of 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane (CID 142375700) is 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane.
What is the SMILES notation for 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane?
The canonical SMILES for 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane is CC.COc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(O)c32)cc1.
What is the InChIKey of 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane?
The InChIKey is HNQWAAPOGBTFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3.C2H6/c1-24-14-5-3-12(4-6-14)11-21-17-15(9-13(20)10-16(17)22)19(18(21)23)7-2-8-19;1-2/h3-6,9-10,22H,2,7-8,11H2,1H3;1-2H3.
What are the key properties of 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane?
5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane has a molecular weight of 418.33 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane is sourced from PubChem (CID 142375700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).