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

C21H19Br2NO3 — CID 135123618

IUPAC7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CBr)cc(Br)c32)cc1
InChIInChI=1S/C21H19Br2NO3/c1-27-15-5-3-13(4-6-15)12-24-19-16(21(20(24)26)7-2-8-21)9-14(10-17(19)23)18(25)11-22/h3-6,9-10H,2,7-8,11-12H2,1H3
InChIKeyGHPGFPQZSMWNTO-UHFFFAOYSA-N
MW493.20 g/mol
LogP5.00
Rot. Bonds5

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

7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123618) has the molecular formula C21H19Br2NO3 and a molecular weight of 493.20 g/mol. Its IUPAC name is 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135123618
Molecular FormulaC21H19Br2NO3
Molecular Weight493.20 g/mol
Exact Mass490.97
IUPAC Name7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CBr)cc(Br)c32)cc1
InChIInChI=1S/C21H19Br2NO3/c1-27-15-5-3-13(4-6-15)12-24-19-16(21(20(24)26)7-2-8-21)9-14(10-17(19)23)18(25)11-22/h3-6,9-10H,2,7-8,11-12H2,1H3
InChIKeyGHPGFPQZSMWNTO-UHFFFAOYSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123618) is 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CBr)cc(Br)c32)cc1.
What is the InChIKey of 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is GHPGFPQZSMWNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO3/c1-27-15-5-3-13(4-6-15)12-24-19-16(21(20(24)26)7-2-8-21)9-14(10-17(19)23)18(25)11-22/h3-6,9-10H,2,7-8,11-12H2,1H3.
What are the key properties of 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?
7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 493.20 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-5'-(2-bromoacetyl)-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).