(5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]

C20H20F2N2O2 — CID 7722152

IUPAC(5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12CC(c1cccc(OC(F)F)c1)=NO2
InChIInChI=1S/C20H20F2N2O2/c1-19(2)15-9-4-5-10-17(15)24(3)20(19)12-16(23-26-20)13-7-6-8-14(11-13)25-18(21)22/h4-11,18H,12H2,1-3H3/t20-/m0/s1
InChIKeyTZPGRNDZNACTJD-FQEVSTJZSA-N
MW358.39 g/mol
LogP4.54
Rot. Bonds3

About (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]

(5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] (PubChem CID 7722152) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole].

Molecular Properties

Compound Name(5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]
PubChem CID7722152
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12CC(c1cccc(OC(F)F)c1)=NO2
InChIInChI=1S/C20H20F2N2O2/c1-19(2)15-9-4-5-10-17(15)24(3)20(19)12-16(23-26-20)13-7-6-8-14(11-13)25-18(21)22/h4-11,18H,12H2,1-3H3/t20-/m0/s1
InChIKeyTZPGRNDZNACTJD-FQEVSTJZSA-N
XLogP4.54
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
The IUPAC name of (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] (CID 7722152) is (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole].
What is the SMILES notation for (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
The canonical SMILES for (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] is CN1c2ccccc2C(C)(C)[C@@]12CC(c1cccc(OC(F)F)c1)=NO2.
What is the InChIKey of (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
The InChIKey is TZPGRNDZNACTJD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-19(2)15-9-4-5-10-17(15)24(3)20(19)12-16(23-26-20)13-7-6-8-14(11-13)25-18(21)22/h4-11,18H,12H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole]?
(5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] has a molecular weight of 358.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-(difluoromethoxy)phenyl]-1',3',3'-trimethylspiro[4H-1,2-oxazole-5,2'-indole] is sourced from PubChem (CID 7722152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).