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

C20H20F5NO3 — CID 121361943

IUPAC4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(O[C@@H](c1cccc3c1C(F)(F)C(=O)N3)C(F)(F)F)OCC2
InChIInChI=1S/C20H20F5NO3/c1-2-7-17-8-4-9-18(17,28-11-10-17)29-15(20(23,24)25)12-5-3-6-13-14(12)19(21,22)16(27)26-13/h2-3,5-6,15H,1,4,7-11H2,(H,26,27)/t15-,17-,18+/m0/s1
InChIKeyHEUXGQGFCFCINU-RYQLBKOJSA-N
MW417.37 g/mol
LogP5.21
Rot. Bonds5

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

4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one (PubChem CID 121361943) has the molecular formula C20H20F5NO3 and a molecular weight of 417.37 g/mol. Its IUPAC name is 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one.

Molecular Properties

Compound Name4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one
PubChem CID121361943
Molecular FormulaC20H20F5NO3
Molecular Weight417.37 g/mol
Exact Mass417.14
IUPAC Name4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(O[C@@H](c1cccc3c1C(F)(F)C(=O)N3)C(F)(F)F)OCC2
InChIInChI=1S/C20H20F5NO3/c1-2-7-17-8-4-9-18(17,28-11-10-17)29-15(20(23,24)25)12-5-3-6-13-14(12)19(21,22)16(27)26-13/h2-3,5-6,15H,1,4,7-11H2,(H,26,27)/t15-,17-,18+/m0/s1
InChIKeyHEUXGQGFCFCINU-RYQLBKOJSA-N
XLogP5.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one?
The IUPAC name of 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one (CID 121361943) is 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one.
What is the SMILES notation for 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one?
The canonical SMILES for 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one is C=CC[C@@]12CCC[C@]1(O[C@@H](c1cccc3c1C(F)(F)C(=O)N3)C(F)(F)F)OCC2.
What is the InChIKey of 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one?
The InChIKey is HEUXGQGFCFCINU-RYQLBKOJSA-N. The full InChI is InChI=1S/C20H20F5NO3/c1-2-7-17-8-4-9-18(17,28-11-10-17)29-15(20(23,24)25)12-5-3-6-13-14(12)19(21,22)16(27)26-13/h2-3,5-6,15H,1,4,7-11H2,(H,26,27)/t15-,17-,18+/m0/s1.
What are the key properties of 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one?
4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one has a molecular weight of 417.37 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3-difluoro-1H-indol-2-one is sourced from PubChem (CID 121361943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).