[6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C20H12ClF3N2O4 — CID 136963044

IUPAC[6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)cc23)on1
InChIInChI=1S/C20H12ClF3N2O4/c1-9-6-16(30-26-9)18(27)17-13-7-12(14(21)8-15(13)25-19(17)28)10-2-4-11(5-3-10)29-20(22,23)24/h2-8,25,28H,1H3
InChIKeyNPYNQITWVWDBKU-UHFFFAOYSA-N
MW436.77 g/mol
LogP5.62
Rot. Bonds4

About [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 136963044) has the molecular formula C20H12ClF3N2O4 and a molecular weight of 436.77 g/mol. Its IUPAC name is [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID136963044
Molecular FormulaC20H12ClF3N2O4
Molecular Weight436.77 g/mol
Exact Mass436.04
IUPAC Name[6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)cc23)on1
InChIInChI=1S/C20H12ClF3N2O4/c1-9-6-16(30-26-9)18(27)17-13-7-12(14(21)8-15(13)25-19(17)28)10-2-4-11(5-3-10)29-20(22,23)24/h2-8,25,28H,1H3
InChIKeyNPYNQITWVWDBKU-UHFFFAOYSA-N
XLogP5.62
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 136963044) is [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)cc23)on1.
What is the InChIKey of [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is NPYNQITWVWDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O4/c1-9-6-16(30-26-9)18(27)17-13-7-12(14(21)8-15(13)25-19(17)28)10-2-4-11(5-3-10)29-20(22,23)24/h2-8,25,28H,1H3.
What are the key properties of [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 436.77 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-hydroxy-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 136963044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).