1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole

C27H25NO3S2 — CID 11155761

IUPAC1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole
SMILESCOc1ccc(-n2cc(/C=C(\C=C\SC)S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C27H25NO3S2/c1-20-8-14-24(15-9-20)33(29,30)25(16-17-32-3)18-21-19-28(27-7-5-4-6-26(21)27)22-10-12-23(31-2)13-11-22/h4-19H,1-3H3/b17-16+,25-18+
InChIKeyZTRKTONOKNDRMJ-LKXRSCLBSA-N
MW475.64 g/mol
LogP6.64
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole

1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole (PubChem CID 11155761) has the molecular formula C27H25NO3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole
PubChem CID11155761
Molecular FormulaC27H25NO3S2
Molecular Weight475.64 g/mol
Exact Mass475.13
IUPAC Name1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole
SMILESCOc1ccc(-n2cc(/C=C(\C=C\SC)S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C27H25NO3S2/c1-20-8-14-24(15-9-20)33(29,30)25(16-17-32-3)18-21-19-28(27-7-5-4-6-26(21)27)22-10-12-23(31-2)13-11-22/h4-19H,1-3H3/b17-16+,25-18+
InChIKeyZTRKTONOKNDRMJ-LKXRSCLBSA-N
XLogP6.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-[2-[1-(4-methylphenyl)indol-3-yl]propan-2-yl]indole
CID 118371354
(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
CID 137374797
1-(4-methoxyphenyl)-3-[2-[1-(4-methoxyphenyl)indol-3-yl]propan-2-yl]indole
CID 59307597
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
2-[1-(4-methylphenyl)indol-3-yl]propan-2-ol
CID 175094340
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
N-[(Z)-2-(1,2-dimethylindol-3-yl)-2-phenylethenyl]-4-methoxybenzenesulfonamide
CID 132514627
1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole
CID 71694914
(E)-3-[1-[4-(dimethylamino)phenyl]indol-3-yl]-2-methylprop-2-enenitrile
CID 145400832
2-[(Z)-1-methoxy-2-(4-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylindole
CID 25228635

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole (CID 11155761) is 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole is COc1ccc(-n2cc(/C=C(\C=C\SC)S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole?
The InChIKey is ZTRKTONOKNDRMJ-LKXRSCLBSA-N. The full InChI is InChI=1S/C27H25NO3S2/c1-20-8-14-24(15-9-20)33(29,30)25(16-17-32-3)18-21-19-28(27-7-5-4-6-26(21)27)22-10-12-23(31-2)13-11-22/h4-19H,1-3H3/b17-16+,25-18+.
What are the key properties of 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole?
1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole has a molecular weight of 475.64 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(1E,3E)-2-(4-methylphenyl)sulfonyl-4-methylsulfanylbuta-1,3-dienyl]indole is sourced from PubChem (CID 11155761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).