3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

C33H29F6NO2S — CID 139622227

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc(C=CC=Cc2sc(C)c(C3=C(c4c(C)n(C)c5ccc(OC)cc45)C(F)(F)C(F)(F)C3(F)F)c2C)cc1
InChIInChI=1S/C33H29F6NO2S/c1-18-26(10-8-7-9-21-11-13-22(41-5)14-12-21)43-20(3)27(18)29-30(32(36,37)33(38,39)31(29,34)35)28-19(2)40(4)25-16-15-23(42-6)17-24(25)28/h7-17H,1-6H3
InChIKeySAGBPIWOMJEXOF-UHFFFAOYSA-N
MW617.66 g/mol
LogP9.74
Rot. Bonds7

About 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (PubChem CID 139622227) has the molecular formula C33H29F6NO2S and a molecular weight of 617.66 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
PubChem CID139622227
Molecular FormulaC33H29F6NO2S
Molecular Weight617.66 g/mol
Exact Mass617.18
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc(C=CC=Cc2sc(C)c(C3=C(c4c(C)n(C)c5ccc(OC)cc45)C(F)(F)C(F)(F)C3(F)F)c2C)cc1
InChIInChI=1S/C33H29F6NO2S/c1-18-26(10-8-7-9-21-11-13-22(41-5)14-12-21)43-20(3)27(18)29-30(32(36,37)33(38,39)31(29,34)35)28-19(2)40(4)25-16-15-23(42-6)17-24(25)28/h7-17H,1-6H3
InChIKeySAGBPIWOMJEXOF-UHFFFAOYSA-N
XLogP9.74
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole with MolForge

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Related Compounds

1-Ethyl-5-methoxy-2-(4-methoxyphenyl)-3-methylindole
CID 626468
3-methoxy-9-methyl-9H-carbazole
CID 2059429
2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 24818819
2-(3,5-Dimethoxyphenyl)-5-(2-fluoro-4-methoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142646
5-methoxy-2-[5-(5-methoxy-1H-indol-3-yl)thiophen-2-yl]-1H-indole
CID 44438828
5-(3-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
CID 53301436
1-Ethyl-5-methoxy-2-phenylindole
CID 18944678
3-Methoxy-11-methyl-6,11-dihydrothiochromeno[4,3-b]indol-8-ol
CID 44411899
2-(3,5-Dimethoxyphenyl)-5-(3-fluoro-5-methoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142642
2-(3,5-Dimethoxyphenyl)-5-(4-methoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142643
2-(3,5-Dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142660
1-Ethyl-2-phenyl-5-methoxy-3-methylindole
CID 76331981

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (CID 139622227) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is COc1ccc(C=CC=Cc2sc(C)c(C3=C(c4c(C)n(C)c5ccc(OC)cc45)C(F)(F)C(F)(F)C3(F)F)c2C)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The InChIKey is SAGBPIWOMJEXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F6NO2S/c1-18-26(10-8-7-9-21-11-13-22(41-5)14-12-21)43-20(3)27(18)29-30(32(36,37)33(38,39)31(29,34)35)28-19(2)40(4)25-16-15-23(42-6)17-24(25)28/h7-17H,1-6H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole has a molecular weight of 617.66 g/mol, XLogP of 9.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is sourced from PubChem (CID 139622227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).