2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole

C12H7F6NO4S2 — CID 87352678

IUPAC2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole
SMILESO=S(=O)(C(=Cc1cc2ccccc2[nH]1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F6NO4S2/c13-11(14,15)24(20,21)10(25(22,23)12(16,17)18)6-8-5-7-3-1-2-4-9(7)19-8/h1-6,19H
InChIKeyFXHQPQPFGCNEEC-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.34
Rot. Bonds3

About 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole

2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole (PubChem CID 87352678) has the molecular formula C12H7F6NO4S2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole.

Molecular Properties

Compound Name2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole
PubChem CID87352678
Molecular FormulaC12H7F6NO4S2
Molecular Weight407.31 g/mol
Exact Mass406.97
IUPAC Name2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole
SMILESO=S(=O)(C(=Cc1cc2ccccc2[nH]1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F6NO4S2/c13-11(14,15)24(20,21)10(25(22,23)12(16,17)18)6-8-5-7-3-1-2-4-9(7)19-8/h1-6,19H
InChIKeyFXHQPQPFGCNEEC-UHFFFAOYSA-N
XLogP3.34
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal
CID 142626231
3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid
CID 73474273
2-(2-nitroprop-1-enyl)-1H-indole
CID 140830257
3-(1H-indol-2-ylmethylidene)indene-1,2-dione
CID 175834648
methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate
CID 23544871
2-(2-chloro-1,1,2-trifluoroethyl)sulfonyl-1H-indole
CID 150326829
2,2-difluoro-2-(1H-indol-2-yl)acetic acid
CID 84723265
dihydroxy(oxo)phosphanium;bis(1H-indole-2-carbaldehyde);1H-pyrrole
CID 174598313
1-(1H-indol-2-yl)-N-propan-2-ylmethanimine;methane
CID 161223571
2-propan-2-ylsulfonyl-1H-indole
CID 150324916
[(Z)-1-[(2Z)-2-ethylidenehydrazinyl]-2-(1H-indol-2-yl)ethenyl] acetate
CID 134921355
(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid
CID 19610387

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole?
The IUPAC name of 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole (CID 87352678) is 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole.
What is the SMILES notation for 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole?
The canonical SMILES for 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole is O=S(=O)(C(=Cc1cc2ccccc2[nH]1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole?
The InChIKey is FXHQPQPFGCNEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6NO4S2/c13-11(14,15)24(20,21)10(25(22,23)12(16,17)18)6-8-5-7-3-1-2-4-9(7)19-8/h1-6,19H.
What are the key properties of 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole?
2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole has a molecular weight of 407.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole is sourced from PubChem (CID 87352678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).