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

C22H20BrClN2O2 — CID 86624805

IUPAC(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESC=C(C)[C@@H]1C/C(=N\O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C22H20BrClN2O2/c1-12(2)18-10-16(26-28)11-19(13-4-3-5-15(24)8-13)22(18)17-7-6-14(23)9-20(17)25-21(22)27/h3-9,18-19,28H,1,10-11H2,2H3,(H,25,27)/b26-16+/t18-,19-,22-/m0/s1
InChIKeyQQIQUPCQDHAWTI-CGQFJMMUSA-N
MW459.77 g/mol
LogP5.89
Rot. Bonds2

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

(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one (PubChem CID 86624805) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[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'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one
PubChem CID86624805
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC Name(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESC=C(C)[C@@H]1C/C(=N\O)C[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Br)ccc12
InChIInChI=1S/C22H20BrClN2O2/c1-12(2)18-10-16(26-28)11-19(13-4-3-5-15(24)8-13)22(18)17-7-6-14(23)9-20(17)25-21(22)27/h3-9,18-19,28H,1,10-11H2,2H3,(H,25,27)/b26-16+/t18-,19-,22-/m0/s1
InChIKeyQQIQUPCQDHAWTI-CGQFJMMUSA-N
XLogP5.89
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.77
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
6-bromo-6'-(3-chlorophenyl)-4'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68908407
(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70999482
1'-chloro-4'-(3-chlorophenyl)-6'-prop-1-en-2-ylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 141183576
6-chloro-4'-(3-chlorophenyl)-6'-(4-methylpent-1-en-2-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 69156437
6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid
CID 142696776
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
(3S,4'S,6'R)-4'-but-2-en-2-yl-6-chloro-6'-(3-chlorophenyl)spiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68907240
6'-[5-bromo-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 76568180
(3R,3'S,5'S)-6-bromo-3'-(3-chlorophenyl)-5'-methoxyspiro[1H-indole-3,4'-cyclohexane]-1',2-dione;(3R,5'R)-6-bromo-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione;(3R,5'S)-6-bromo-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 159572325
(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde
CID 88870533
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[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'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one (CID 86624805) is (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[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'-prop-1-en-2-ylspiro[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'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one is C=C(C)[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'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one?
The InChIKey is QQIQUPCQDHAWTI-CGQFJMMUSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c1-12(2)18-10-16(26-28)11-19(13-4-3-5-15(24)8-13)22(18)17-7-6-14(23)9-20(17)25-21(22)27/h3-9,18-19,28H,1,10-11H2,2H3,(H,25,27)/b26-16+/t18-,19-,22-/m0/s1.
What are the key properties of (2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one?
(2'S,3S,4'E,6'S)-6-bromo-2'-(3-chlorophenyl)-4'-hydroxyimino-6'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one has a molecular weight of 459.77 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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'-prop-1-en-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 86624805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).