1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol

C29H33F6NO2S — CID 129299619

IUPAC1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol
SMILESCCCCn1c(C)c(C2=C(c3cc(COC(O)C(C)(C)C)sc3C)C(F)(F)C(F)(F)C2(F)F)c2ccccc21
InChIInChI=1S/C29H33F6NO2S/c1-7-8-13-36-16(2)22(19-11-9-10-12-21(19)36)24-23(27(30,31)29(34,35)28(24,32)33)20-14-18(39-17(20)3)15-38-25(37)26(4,5)6/h9-12,14,25,37H,7-8,13,15H2,1-6H3
InChIKeyVGJOIGIWWBXIQA-UHFFFAOYSA-N
MW573.64 g/mol
LogP8.83
Rot. Bonds8

About 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol

1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol (PubChem CID 129299619) has the molecular formula C29H33F6NO2S and a molecular weight of 573.64 g/mol. Its IUPAC name is 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol
PubChem CID129299619
Molecular FormulaC29H33F6NO2S
Molecular Weight573.64 g/mol
Exact Mass573.21
IUPAC Name1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol
SMILESCCCCn1c(C)c(C2=C(c3cc(COC(O)C(C)(C)C)sc3C)C(F)(F)C(F)(F)C2(F)F)c2ccccc21
InChIInChI=1S/C29H33F6NO2S/c1-7-8-13-36-16(2)22(19-11-9-10-12-21(19)36)24-23(27(30,31)29(34,35)28(24,32)33)20-14-18(39-17(20)3)15-38-25(37)26(4,5)6/h9-12,14,25,37H,7-8,13,15H2,1-6H3
InChIKeyVGJOIGIWWBXIQA-UHFFFAOYSA-N
XLogP8.83
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol with MolForge

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Related Compounds

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CID 90687353
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1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347
[2-methyl-1-(7-propoxyheptyl)indol-3-yl]-phenylmethanone
CID 70527772
9-butyl-3-methoxycarbazole
CID 132503458
5-hexylindeno[2,1-b]carbazol-7-one
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[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone
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1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole
CID 19888216
9-hexadecylcarbazole
CID 4166588

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol (CID 129299619) is 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol is CCCCn1c(C)c(C2=C(c3cc(COC(O)C(C)(C)C)sc3C)C(F)(F)C(F)(F)C2(F)F)c2ccccc21.
What is the InChIKey of 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol?
The InChIKey is VGJOIGIWWBXIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO2S/c1-7-8-13-36-16(2)22(19-11-9-10-12-21(19)36)24-23(27(30,31)29(34,35)28(24,32)33)20-14-18(39-17(20)3)15-38-25(37)26(4,5)6/h9-12,14,25,37H,7-8,13,15H2,1-6H3.
What are the key properties of 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol?
1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol has a molecular weight of 573.64 g/mol, XLogP of 8.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(1-butyl-2-methylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]methoxy]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 129299619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).