(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

C58H43Br3Cl3N3O7 — CID 159572325

IUPAC(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
SMILESCO[C@H]1CC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Br)ccc12.O=C1C=C[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@@H](c2cccc(Cl)c2)C1.O=C1C=C[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C20H17BrClNO3.2C19H13BrClNO2/c1-26-18-10-14(24)9-16(11-3-2-4-13(22)7-11)20(18)15-6-5-12(21)8-17(15)23-19(20)25;2*20-12-4-5-15-17(9-12)22-18(24)19(15)7-6-14(23)10-16(19)11-2-1-3-13(21)8-11/h2-8,16,18H,9-10H2,1H3,(H,23,25);2*1-9,16H,10H2,(H,22,24)/t16-,18-,20-;16-,19+;16-,19-/m010/s1
InChIKeyMHZBXSSLEWPABA-KCYVVNCCSA-N
MW1240.07 g/mol
LogP13.66
Rot. Bonds4

About (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

(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 (PubChem CID 159572325) has the molecular formula C58H43Br3Cl3N3O7 and a molecular weight of 1240.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159572325
Molecular FormulaC58H43Br3Cl3N3O7
Molecular Weight1240.07 g/mol
Exact Mass1234.97
IUPAC Name(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
SMILESCO[C@H]1CC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Br)ccc12.O=C1C=C[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@@H](c2cccc(Cl)c2)C1.O=C1C=C[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C20H17BrClNO3.2C19H13BrClNO2/c1-26-18-10-14(24)9-16(11-3-2-4-13(22)7-11)20(18)15-6-5-12(21)8-17(15)23-19(20)25;2*20-12-4-5-15-17(9-12)22-18(24)19(15)7-6-14(23)10-16(19)11-2-1-3-13(21)8-11/h2-8,16,18H,9-10H2,1H3,(H,23,25);2*1-9,16H,10H2,(H,22,24)/t16-,18-,20-;16-,19+;16-,19-/m010/s1
InChIKeyMHZBXSSLEWPABA-KCYVVNCCSA-N
XLogP13.66
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.07
LogP ≤ 513.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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,5'R)-6-chloro-5'-(3-methoxyphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione;(3R,5'S)-6-chloro-5'-(3-methoxyphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 159962006
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435
1'-bromo-3-(3-chlorophenyl)-5-methoxyspiro[cyclohexane-4,3'-indole]-1,2'-dione
CID 141220685
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969
(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
(3S,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 24994219
6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212911
(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 90990746
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1CC(=O)C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Br)ccc12.O=C1C=C[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@@H](c2cccc(Cl)c2)C1.O=C1C=C[C@@]2(C(=O)Nc3cc(Br)ccc32)[C@H](c2cccc(Cl)c2)C1.
What is the InChIKey of (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?
The InChIKey is MHZBXSSLEWPABA-KCYVVNCCSA-N. The full InChI is InChI=1S/C20H17BrClNO3.2C19H13BrClNO2/c1-26-18-10-14(24)9-16(11-3-2-4-13(22)7-11)20(18)15-6-5-12(21)8-17(15)23-19(20)25;2*20-12-4-5-15-17(9-12)22-18(24)19(15)7-6-14(23)10-16(19)11-2-1-3-13(21)8-11/h2-8,16,18H,9-10H2,1H3,(H,23,25);2*1-9,16H,10H2,(H,22,24)/t16-,18-,20-;16-,19+;16-,19-/m010/s1.
What are the key properties of (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?
(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 has a molecular weight of 1240.07 g/mol, XLogP of 13.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159572325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).