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

C20H18BrClN2O3 — CID 87618663

IUPAC(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESCO[C@H]1C/C(=N/O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C20H18BrClN2O3/c1-27-18-10-14(24-26)9-16(11-3-2-4-13(22)7-11)20(18)15-6-5-12(21)8-17(15)23-19(20)25/h2-8,16,18,26H,9-10H2,1H3,(H,23,25)/b24-14+/t16-,18-,20+/m0/s1
InChIKeyDGAOBZFXODJKJB-IUUOYQSTSA-N
MW449.73 g/mol
LogP4.72
Rot. Bonds2

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

(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one (PubChem CID 87618663) has the molecular formula C20H18BrClN2O3 and a molecular weight of 449.73 g/mol. Its IUPAC name is (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one
PubChem CID87618663
Molecular FormulaC20H18BrClN2O3
Molecular Weight449.73 g/mol
Exact Mass448.02
IUPAC Name(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESCO[C@H]1C/C(=N/O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C20H18BrClN2O3/c1-27-18-10-14(24-26)9-16(11-3-2-4-13(22)7-11)20(18)15-6-5-12(21)8-17(15)23-19(20)25/h2-8,16,18,26H,9-10H2,1H3,(H,23,25)/b24-14+/t16-,18-,20+/m0/s1
InChIKeyDGAOBZFXODJKJB-IUUOYQSTSA-N
XLogP4.72
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.73
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one?
The IUPAC name of (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one (CID 87618663) is (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one.
What is the SMILES notation for (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one?
The canonical SMILES for (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one is CO[C@H]1C/C(=N/O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12.
What is the InChIKey of (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one?
The InChIKey is DGAOBZFXODJKJB-IUUOYQSTSA-N. The full InChI is InChI=1S/C20H18BrClN2O3/c1-27-18-10-14(24-26)9-16(11-3-2-4-13(22)7-11)20(18)15-6-5-12(21)8-17(15)23-19(20)25/h2-8,16,18,26H,9-10H2,1H3,(H,23,25)/b24-14+/t16-,18-,20+/m0/s1.
What are the key properties of (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one?
(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one has a molecular weight of 449.73 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 87618663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).