tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate

C18H19F4NO3 — CID 165415768

IUPACtert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate
SMILESC=C[C@@](F)([C@@H](O)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C18H19F4NO3/c1-5-17(19,18(20,21)22)14(24)12-6-7-13-11(10-12)8-9-23(13)15(25)26-16(2,3)4/h5-10,14,24H,1H2,2-4H3/t14-,17+/m0/s1
InChIKeyWANULOIZLOGJFF-WMLDXEAASA-N
MW373.35 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate

tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate (PubChem CID 165415768) has the molecular formula C18H19F4NO3 and a molecular weight of 373.35 g/mol. Its IUPAC name is tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate
PubChem CID165415768
Molecular FormulaC18H19F4NO3
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Nametert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate
SMILESC=C[C@@](F)([C@@H](O)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C18H19F4NO3/c1-5-17(19,18(20,21)22)14(24)12-6-7-13-11(10-12)8-9-23(13)15(25)26-16(2,3)4/h5-10,14,24H,1H2,2-4H3/t14-,17+/m0/s1
InChIKeyWANULOIZLOGJFF-WMLDXEAASA-N
XLogP4.91
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-(Trifluoromethyl)phenyl]methyl]indol-3-yl]methanol
CID 16738801
tert-butyl 3-(2-hydroxyethyl)-1H-indole-1-carboxylate
CID 15174885
1-(3-(Hydroxymethyl)-1H-indol-1-yl)ethan-1-one
CID 24819149
(2R,3S)-1-[3-(2-hydroxyethyl)indol-1-yl]-2-methyl-4-methylidenenonan-3-ol
CID 57406608
1-(tert-Butoxycarbonyl)-1H-indole-5-carboxylic acid
CID 22596202
3-(Hydroxyhexafluoroprop-2-yl)-1-(beta-d-glucopyranosyl)indole
CID 129879140
tert-Butyl 5-(trifluoromethyl)-1H-indole-1-carboxylate
CID 74788396
Tert-butyl 5-(2,2,2-trifluoroethyl)indole-1-carboxylate
CID 130410039
2,2,2-trifluoro-1-(1-methyl-1H-indol-3-yl)ethan-1-ol
CID 3780231
Tert-butyl 3-(2,2,2-trifluoro-1-hydroxy-1-methoxycarbonyl-ethyl)indole-1-carboxylate
CID 86574420
tert-butyl 5-(oxiran-2-yl)-1H-indole-1-carboxylate
CID 165898575
tert-butyl 6-fluoro-3-[(3R,4R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
CID 10646482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate (CID 165415768) is tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate is C=C[C@@](F)([C@@H](O)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1)C(F)(F)F.
What is the InChIKey of tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate?
The InChIKey is WANULOIZLOGJFF-WMLDXEAASA-N. The full InChI is InChI=1S/C18H19F4NO3/c1-5-17(19,18(20,21)22)14(24)12-6-7-13-11(10-12)8-9-23(13)15(25)26-16(2,3)4/h5-10,14,24H,1H2,2-4H3/t14-,17+/m0/s1.
What are the key properties of tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate?
tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate has a molecular weight of 373.35 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1S,2R)-2-fluoro-1-hydroxy-2-(trifluoromethyl)but-3-enyl]indole-1-carboxylate is sourced from PubChem (CID 165415768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).