5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

C25H20F3N3O2 — CID 54766092

IUPAC5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@@H](N)CO)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-19(6-8-20)31-14-17(11-18(30)15-32)22-3-1-2-4-24(22)31/h1-10,12,14,18,32H,11,15,30H2/t18-/m1/s1
InChIKeyAWRDLQLFRMYCHB-GOSISDBHSA-N
MW451.45 g/mol
LogP5.18
Rot. Bonds6

About 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 54766092) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID54766092
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@@H](N)CO)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-19(6-8-20)31-14-17(11-18(30)15-32)22-3-1-2-4-24(22)31/h1-10,12,14,18,32H,11,15,30H2/t18-/m1/s1
InChIKeyAWRDLQLFRMYCHB-GOSISDBHSA-N
XLogP5.18
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 54766092) is 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc(-n3cc(C[C@@H](N)CO)c4ccccc43)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is AWRDLQLFRMYCHB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c26-25(27,28)23-10-9-21(12-16(23)13-29)33-20-7-5-19(6-8-20)31-14-17(11-18(30)15-32)22-3-1-2-4-24(22)31/h1-10,12,14,18,32H,11,15,30H2/t18-/m1/s1.
What are the key properties of 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 451.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(2R)-2-amino-3-hydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54766092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).