3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C20H18F3N3O2 — CID 59652629

IUPAC3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2cccc(CNCc3cccc4[nH]ccc34)c2)=NO1
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)19(27)10-18(26-28-19)14-4-1-3-13(9-14)11-24-12-15-5-2-6-17-16(15)7-8-25-17/h1-9,24-25,27H,10-12H2
InChIKeyPCAVJASDWWDKQZ-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.83
Rot. Bonds5

About 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 59652629) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID59652629
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2cccc(CNCc3cccc4[nH]ccc34)c2)=NO1
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)19(27)10-18(26-28-19)14-4-1-3-13(9-14)11-24-12-15-5-2-6-17-16(15)7-8-25-17/h1-9,24-25,27H,10-12H2
InChIKeyPCAVJASDWWDKQZ-UHFFFAOYSA-N
XLogP3.83
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 59652629) is 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2cccc(CNCc3cccc4[nH]ccc34)c2)=NO1.
What is the InChIKey of 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is PCAVJASDWWDKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c21-20(22,23)19(27)10-18(26-28-19)14-4-1-3-13(9-14)11-24-12-15-5-2-6-17-16(15)7-8-25-17/h1-9,24-25,27H,10-12H2.
What are the key properties of 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 389.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1H-indol-4-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 59652629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).