4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one

C20H21F4NO3 — CID 150731332

IUPAC4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(OC(c1cccc3c1CC(=O)N3F)C(F)(F)F)OCC2
InChIInChI=1S/C20H21F4NO3/c1-2-7-18-8-4-9-19(18,27-11-10-18)28-17(20(21,22)23)13-5-3-6-15-14(13)12-16(26)25(15)24/h2-3,5-6,17H,1,4,7-12H2/t17?,18-,19+/m0/s1
InChIKeyJRXHAWWANCQBBH-JLMCIHFGSA-N
MW399.38 g/mol
LogP4.94
Rot. Bonds5

About 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one

4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one (PubChem CID 150731332) has the molecular formula C20H21F4NO3 and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one.

Molecular Properties

Compound Name4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one
PubChem CID150731332
Molecular FormulaC20H21F4NO3
Molecular Weight399.38 g/mol
Exact Mass399.15
IUPAC Name4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(OC(c1cccc3c1CC(=O)N3F)C(F)(F)F)OCC2
InChIInChI=1S/C20H21F4NO3/c1-2-7-18-8-4-9-19(18,27-11-10-18)28-17(20(21,22)23)13-5-3-6-15-14(13)12-16(26)25(15)24/h2-3,5-6,17H,1,4,7-12H2/t17?,18-,19+/m0/s1
InChIKeyJRXHAWWANCQBBH-JLMCIHFGSA-N
XLogP4.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one?
The IUPAC name of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one (CID 150731332) is 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one.
What is the SMILES notation for 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one?
The canonical SMILES for 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one is C=CC[C@@]12CCC[C@]1(OC(c1cccc3c1CC(=O)N3F)C(F)(F)F)OCC2.
What is the InChIKey of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one?
The InChIKey is JRXHAWWANCQBBH-JLMCIHFGSA-N. The full InChI is InChI=1S/C20H21F4NO3/c1-2-7-18-8-4-9-19(18,27-11-10-18)28-17(20(21,22)23)13-5-3-6-15-14(13)12-16(26)25(15)24/h2-3,5-6,17H,1,4,7-12H2/t17?,18-,19+/m0/s1.
What are the key properties of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one?
4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one has a molecular weight of 399.38 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-1-fluoro-3H-indol-2-one is sourced from PubChem (CID 150731332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).