1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one

C20H18BrClN2O3 — CID 141220686

IUPAC1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCOC1CC(=NO)CC(c2cccc(Cl)c2)C12C(=O)N(Br)c1ccccc12
InChIInChI=1S/C20H18BrClN2O3/c1-27-18-11-14(23-26)10-16(12-5-4-6-13(22)9-12)20(18)15-7-2-3-8-17(15)24(21)19(20)25/h2-9,16,18,26H,10-11H2,1H3
InChIKeyIOVCEULEDWTRHT-UHFFFAOYSA-N
MW449.73 g/mol
LogP4.66
Rot. Bonds2

About 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one

1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 141220686) has the molecular formula C20H18BrClN2O3 and a molecular weight of 449.73 g/mol. Its IUPAC name is 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID141220686
Molecular FormulaC20H18BrClN2O3
Molecular Weight449.73 g/mol
Exact Mass448.02
IUPAC Name1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCOC1CC(=NO)CC(c2cccc(Cl)c2)C12C(=O)N(Br)c1ccccc12
InChIInChI=1S/C20H18BrClN2O3/c1-27-18-11-14(23-26)10-16(12-5-4-6-13(22)9-12)20(18)15-7-2-3-8-17(15)24(21)19(20)25/h2-9,16,18,26H,10-11H2,1H3
InChIKeyIOVCEULEDWTRHT-UHFFFAOYSA-N
XLogP4.66
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.73
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one (CID 141220686) is 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one is COC1CC(=NO)CC(c2cccc(Cl)c2)C12C(=O)N(Br)c1ccccc12.
What is the InChIKey of 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is IOVCEULEDWTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O3/c1-27-18-11-14(23-26)10-16(12-5-4-6-13(22)9-12)20(18)15-7-2-3-8-17(15)24(21)19(20)25/h2-9,16,18,26H,10-11H2,1H3.
What are the key properties of 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one?
1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 449.73 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-bromo-2-(3-chlorophenyl)-4-hydroxyimino-6-methoxyspiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 141220686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).