(3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione

C26H21Cl2NO2S — CID 70252619

IUPAC(3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
SMILESCSc1cccc(C2=C[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H](C3C=CC=C(Cl)C3)CC2=O)c1
InChIInChI=1S/C26H21Cl2NO2S/c1-32-19-7-3-4-15(11-19)20-14-26(21-9-8-18(28)12-23(21)29-25(26)31)22(13-24(20)30)16-5-2-6-17(27)10-16/h2-9,11-12,14,16,22H,10,13H2,1H3,(H,29,31)/t16?,22-,26-/m0/s1
InChIKeyCNVFTRMVPWSOMF-JYZSUTIHSA-N
MW482.43 g/mol
LogP6.62
Rot. Bonds3

About (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione

(3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione (PubChem CID 70252619) has the molecular formula C26H21Cl2NO2S and a molecular weight of 482.43 g/mol. Its IUPAC name is (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione.

Molecular Properties

Compound Name(3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
PubChem CID70252619
Molecular FormulaC26H21Cl2NO2S
Molecular Weight482.43 g/mol
Exact Mass481.07
IUPAC Name(3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
SMILESCSc1cccc(C2=C[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H](C3C=CC=C(Cl)C3)CC2=O)c1
InChIInChI=1S/C26H21Cl2NO2S/c1-32-19-7-3-4-15(11-19)20-14-26(21-9-8-18(28)12-23(21)29-25(26)31)22(13-24(20)30)16-5-2-6-17(27)10-16/h2-9,11-12,14,16,22H,10,13H2,1H3,(H,29,31)/t16?,22-,26-/m0/s1
InChIKeyCNVFTRMVPWSOMF-JYZSUTIHSA-N
XLogP6.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione?
The IUPAC name of (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione (CID 70252619) is (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione.
What is the SMILES notation for (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione?
The canonical SMILES for (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione is CSc1cccc(C2=C[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H](C3C=CC=C(Cl)C3)CC2=O)c1.
What is the InChIKey of (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione?
The InChIKey is CNVFTRMVPWSOMF-JYZSUTIHSA-N. The full InChI is InChI=1S/C26H21Cl2NO2S/c1-32-19-7-3-4-15(11-19)20-14-26(21-9-8-18(28)12-23(21)29-25(26)31)22(13-24(20)30)16-5-2-6-17(27)10-16/h2-9,11-12,14,16,22H,10,13H2,1H3,(H,29,31)/t16?,22-,26-/m0/s1.
What are the key properties of (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione?
(3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione has a molecular weight of 482.43 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5'S)-6-chloro-5'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(3-methylsulfanylphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione is sourced from PubChem (CID 70252619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).