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

C21H20BrNO3 — CID 135123479

IUPAC5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(C)=O)cc(Br)c32)cc1
InChIInChI=1S/C21H20BrNO3/c1-13(24)15-10-17-19(18(22)11-15)23(20(25)21(17)8-3-9-21)12-14-4-6-16(26-2)7-5-14/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyICTYALRVXONXRT-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.63
Rot. Bonds4

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

5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123479) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123479
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(C)=O)cc(Br)c32)cc1
InChIInChI=1S/C21H20BrNO3/c1-13(24)15-10-17-19(18(22)11-15)23(20(25)21(17)8-3-9-21)12-14-4-6-16(26-2)7-5-14/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyICTYALRVXONXRT-UHFFFAOYSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123479) is 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(C)=O)cc(Br)c32)cc1.
What is the InChIKey of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is ICTYALRVXONXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-13(24)15-10-17-19(18(22)11-15)23(20(25)21(17)8-3-9-21)12-14-4-6-16(26-2)7-5-14/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 414.30 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-acetyl-7'-bromo-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).