(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

C40H32Cl2N2O6 — CID 159962006

IUPAC(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
SMILESCOc1cccc([C@@H]2CC(=O)C=C[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.COc1cccc([C@H]2CC(=O)C=C[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/2C20H16ClNO3/c2*1-25-15-4-2-3-12(9-15)17-11-14(23)7-8-20(17)16-6-5-13(21)10-18(16)22-19(20)24/h2*2-10,17H,11H2,1H3,(H,22,24)/t17-,20+;17-,20-/m10/s1
InChIKeyODLKTJCFUVZZDB-IWMDDRJTSA-N
MW707.61 g/mol
LogP7.70
Rot. Bonds4

About (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

(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 (PubChem CID 159962006) has the molecular formula C40H32Cl2N2O6 and a molecular weight of 707.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159962006
Molecular FormulaC40H32Cl2N2O6
Molecular Weight707.61 g/mol
Exact Mass706.16
IUPAC Name(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
SMILESCOc1cccc([C@@H]2CC(=O)C=C[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.COc1cccc([C@H]2CC(=O)C=C[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/2C20H16ClNO3/c2*1-25-15-4-2-3-12(9-15)17-11-14(23)7-8-20(17)16-6-5-13(21)10-18(16)22-19(20)24/h2*2-10,17H,11H2,1H3,(H,22,24)/t17-,20+;17-,20-/m10/s1
InChIKeyODLKTJCFUVZZDB-IWMDDRJTSA-N
XLogP7.70
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.61
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(3S,5'R)-6-chloro-5'-(2,3-dihydropyridin-3-yl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 163524358
(3R,5'S)-6-chloro-5'-(3-chlorophenyl)-2'-(2-methoxy-3-pyridinyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione;(3S,5'S)-6-chloro-5'-(3-chlorophenyl)-3'-(2-methoxy-3-pyridinyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 158120720
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435
2-(3-methoxyphenyl)-2,3-dihydropyran-4-one
CID 11287173
6-chloro-3,3-dimethyl-1H-indol-2-one
CID 58398957
CID 67423904
CID 67423904
5-chloro-3-hydroxy-3-(3-methoxyphenyl)-1H-indol-2-one
CID 22560825
(4'S)-6-chloro-4'-(3-chlorophenyl)-6'-propan-2-yloxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 90990746
(8R)-8-(3-methoxyphenyl)-6-azaspiro[3.4]octan-5-one
CID 125450834
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969
7,11-bis(3-methoxyphenyl)-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5,9-trione
CID 10526991

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2CC(=O)C=C[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.COc1cccc([C@H]2CC(=O)C=C[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (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?
The InChIKey is ODLKTJCFUVZZDB-IWMDDRJTSA-N. The full InChI is InChI=1S/2C20H16ClNO3/c2*1-25-15-4-2-3-12(9-15)17-11-14(23)7-8-20(17)16-6-5-13(21)10-18(16)22-19(20)24/h2*2-10,17H,11H2,1H3,(H,22,24)/t17-,20+;17-,20-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 707.61 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159962006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).