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

C19H18BrNO3 — CID 135123616

IUPAC5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(O)c32)cc1
InChIInChI=1S/C19H18BrNO3/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/h3-6,9-10,22H,2,7-8,11H2,1H3
InChIKeyJDUUDWPBFPSPNX-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.13
Rot. Bonds3

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

5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123616) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123616
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(Br)cc(O)c32)cc1
InChIInChI=1S/C19H18BrNO3/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/h3-6,9-10,22H,2,7-8,11H2,1H3
InChIKeyJDUUDWPBFPSPNX-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.13
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?
The IUPAC name of 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123616) is 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is 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?
The InChIKey is JDUUDWPBFPSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/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/h3-6,9-10,22H,2,7-8,11H2,1H3.
What are the key properties of 5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
5'-bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 388.26 g/mol, XLogP of 4.13, 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 is sourced from PubChem (CID 135123616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).