1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one

C21H20F3NO — CID 172643266

IUPAC1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1c2ccccc2[C@H]2[C@@H]1[C@]2(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO/c1-19(2,3)18(26)25-15-12-8-7-11-14(15)16-17(25)20(16,21(22,23)24)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17+,20+/m0/s1
InChIKeyLKYIEJVMSRGQSB-SQGPQFPESA-N
MW359.39 g/mol
LogP5.05
Rot. Bonds1

About 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one

1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 172643266) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID172643266
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1c2ccccc2[C@H]2[C@@H]1[C@]2(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO/c1-19(2,3)18(26)25-15-12-8-7-11-14(15)16-17(25)20(16,21(22,23)24)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17+,20+/m0/s1
InChIKeyLKYIEJVMSRGQSB-SQGPQFPESA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one (CID 172643266) is 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1c2ccccc2[C@H]2[C@@H]1[C@]2(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LKYIEJVMSRGQSB-SQGPQFPESA-N. The full InChI is InChI=1S/C21H20F3NO/c1-19(2,3)18(26)25-15-12-8-7-11-14(15)16-17(25)20(16,21(22,23)24)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17+,20+/m0/s1.
What are the key properties of 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one?
1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 359.39 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 172643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).