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

C20H19F6NO3 — CID 121361830

IUPAC4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3,5-trifluoro-1H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(OC(c1c(F)ccc3c1C(F)(F)C(=O)N3)C(F)(F)F)OCC2
InChIInChI=1S/C20H19F6NO3/c1-2-6-17-7-3-8-18(17,29-10-9-17)30-15(20(24,25)26)13-11(21)4-5-12-14(13)19(22,23)16(28)27-12/h2,4-5,15H,1,3,6-10H2,(H,27,28)/t15?,17-,18+/m0/s1
InChIKeyGRWHKZIFXKXLGJ-XSRYCBBQSA-N
MW435.36 g/mol
LogP5.35
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]-3,3,5-trifluoro-1H-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]-3,3,5-trifluoro-1H-indol-2-one (PubChem CID 121361830) has the molecular formula C20H19F6NO3 and a molecular weight of 435.36 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]-3,3,5-trifluoro-1H-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]-3,3,5-trifluoro-1H-indol-2-one
PubChem CID121361830
Molecular FormulaC20H19F6NO3
Molecular Weight435.36 g/mol
Exact Mass435.13
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]-3,3,5-trifluoro-1H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(OC(c1c(F)ccc3c1C(F)(F)C(=O)N3)C(F)(F)F)OCC2
InChIInChI=1S/C20H19F6NO3/c1-2-6-17-7-3-8-18(17,29-10-9-17)30-15(20(24,25)26)13-11(21)4-5-12-14(13)19(22,23)16(28)27-12/h2,4-5,15H,1,3,6-10H2,(H,27,28)/t15?,17-,18+/m0/s1
InChIKeyGRWHKZIFXKXLGJ-XSRYCBBQSA-N
XLogP5.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 55.35
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-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2,2-trifluoroethyl]-3,3,5-trifluoro-1H-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]-3,3,5-trifluoro-1H-indol-2-one (CID 121361830) 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]-3,3,5-trifluoro-1H-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]-3,3,5-trifluoro-1H-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]-3,3,5-trifluoro-1H-indol-2-one is C=CC[C@@]12CCC[C@]1(OC(c1c(F)ccc3c1C(F)(F)C(=O)N3)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]-3,3,5-trifluoro-1H-indol-2-one?
The InChIKey is GRWHKZIFXKXLGJ-XSRYCBBQSA-N. The full InChI is InChI=1S/C20H19F6NO3/c1-2-6-17-7-3-8-18(17,29-10-9-17)30-15(20(24,25)26)13-11(21)4-5-12-14(13)19(22,23)16(28)27-12/h2,4-5,15H,1,3,6-10H2,(H,27,28)/t15?,17-,18+/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]-3,3,5-trifluoro-1H-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]-3,3,5-trifluoro-1H-indol-2-one has a molecular weight of 435.36 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 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]-3,3,5-trifluoro-1H-indol-2-one is sourced from PubChem (CID 121361830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).