3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole

C27H21F6NOS — CID 102496346

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
SMILESCOc1cccc(-c2cc(C3=C(c4c(C)n(C)c5ccccc45)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1
InChIInChI=1S/C27H21F6NOS/c1-14-22(18-10-5-6-11-20(18)34(14)3)24-23(25(28,29)27(32,33)26(24,30)31)19-13-21(36-15(19)2)16-8-7-9-17(12-16)35-4/h5-13H,1-4H3
InChIKeyDLZMXTYPKWEQHH-UHFFFAOYSA-N
MW521.53 g/mol
LogP8.36
Rot. Bonds4

About 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole

3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole (PubChem CID 102496346) has the molecular formula C27H21F6NOS and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
PubChem CID102496346
Molecular FormulaC27H21F6NOS
Molecular Weight521.53 g/mol
Exact Mass521.12
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
SMILESCOc1cccc(-c2cc(C3=C(c4c(C)n(C)c5ccccc45)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1
InChIInChI=1S/C27H21F6NOS/c1-14-22(18-10-5-6-11-20(18)34(14)3)24-23(25(28,29)27(32,33)26(24,30)31)19-13-21(36-15(19)2)16-8-7-9-17(12-16)35-4/h5-13H,1-4H3
InChIKeyDLZMXTYPKWEQHH-UHFFFAOYSA-N
XLogP8.36
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 24818819
Isupsl-YC-4-71
CID 44142379
Isupsl-YC-5-18
CID 44142429
2-(3,5-Dimethoxyphenyl)-5-(2-fluoro-4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142432
Isupsl-YC-5-24
CID 44142435
5-Bromo-2-(3,5-dimethoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142636
2-(3,5-Dimethoxyphenyl)-1-methyl-5-(4-methylsulfanylphenyl)-3-thiophen-2-ylindole
CID 44142641
2-(3,5-Dimethoxyphenyl)-5-(2-fluoro-4-methoxyphenyl)-1-methyl-3-thiophen-2-ylindole
CID 44142646
5-Bromo-2-(3,5-dimethoxyphenyl)-1-methyl-3-thiophen-3-ylindole
CID 44142668
Isupsl-YC-4-85
CID 44142419
Isupsl-YC-5-22
CID 44142433
N-[2-(3-Methoxyphenyl)ethyl]-2-[2-(thiophen-2-YL)-1H-indol-1-YL]acetamide
CID 16010111

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole (CID 102496346) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole is COc1cccc(-c2cc(C3=C(c4c(C)n(C)c5ccccc45)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole?
The InChIKey is DLZMXTYPKWEQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6NOS/c1-14-22(18-10-5-6-11-20(18)34(14)3)24-23(25(28,29)27(32,33)26(24,30)31)19-13-21(36-15(19)2)16-8-7-9-17(12-16)35-4/h5-13H,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole?
3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole has a molecular weight of 521.53 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole is sourced from PubChem (CID 102496346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).