(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one

C27H21F3N2O4 — CID 142489418

IUPAC(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CCc2c[nH]c3ccccc23)c2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)36-19-11-9-17(10-12-19)24(33)15-26(35)21-6-2-4-8-23(21)32(25(26)34)14-13-18-16-31-22-7-3-1-5-20(18)22/h1-12,16,31,35H,13-15H2/t26-/m1/s1
InChIKeyYTRDCXGCFRZBAY-AREMUKBSSA-N
MW494.47 g/mol
LogP5.12
Rot. Bonds7

About (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one

(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one (PubChem CID 142489418) has the molecular formula C27H21F3N2O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one
PubChem CID142489418
Molecular FormulaC27H21F3N2O4
Molecular Weight494.47 g/mol
Exact Mass494.15
IUPAC Name(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CCc2c[nH]c3ccccc23)c2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H21F3N2O4/c28-27(29,30)36-19-11-9-17(10-12-19)24(33)15-26(35)21-6-2-4-8-23(21)32(25(26)34)14-13-18-16-31-22-7-3-1-5-20(18)22/h1-12,16,31,35H,13-15H2/t26-/m1/s1
InChIKeyYTRDCXGCFRZBAY-AREMUKBSSA-N
XLogP5.12
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one?
The IUPAC name of (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one (CID 142489418) is (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one is O=C(C[C@]1(O)C(=O)N(CCc2c[nH]c3ccccc23)c2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one?
The InChIKey is YTRDCXGCFRZBAY-AREMUKBSSA-N. The full InChI is InChI=1S/C27H21F3N2O4/c28-27(29,30)36-19-11-9-17(10-12-19)24(33)15-26(35)21-6-2-4-8-23(21)32(25(26)34)14-13-18-16-31-22-7-3-1-5-20(18)22/h1-12,16,31,35H,13-15H2/t26-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one?
(3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one has a molecular weight of 494.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]indol-2-one is sourced from PubChem (CID 142489418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).