(2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C21H13ClF3NO2 — CID 15956363

IUPAC(2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H13ClF3NO2/c22-13-4-5-16-14(9-13)20(19(27)26-16)10-15(20)18-7-6-17(28-18)11-2-1-3-12(8-11)21(23,24)25/h1-9,15H,10H2,(H,26,27)/t15-,20-/m1/s1
InChIKeyLVSLNMOADOFLKW-FOIQADDNSA-N
MW403.79 g/mol
LogP6.00
Rot. Bonds2

About (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956363) has the molecular formula C21H13ClF3NO2 and a molecular weight of 403.79 g/mol. Its IUPAC name is (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956363
Molecular FormulaC21H13ClF3NO2
Molecular Weight403.79 g/mol
Exact Mass403.06
IUPAC Name(2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H13ClF3NO2/c22-13-4-5-16-14(9-13)20(19(27)26-16)10-15(20)18-7-6-17(28-18)11-2-1-3-12(8-11)21(23,24)25/h1-9,15H,10H2,(H,26,27)/t15-,20-/m1/s1
InChIKeyLVSLNMOADOFLKW-FOIQADDNSA-N
XLogP6.00
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956363) is (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is LVSLNMOADOFLKW-FOIQADDNSA-N. The full InChI is InChI=1S/C21H13ClF3NO2/c22-13-4-5-16-14(9-13)20(19(27)26-16)10-15(20)18-7-6-17(28-18)11-2-1-3-12(8-11)21(23,24)25/h1-9,15H,10H2,(H,26,27)/t15-,20-/m1/s1.
What are the key properties of (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 403.79 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-chloro-2'-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).