4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one

C18H12ClF2N3O3 — CID 158119316

IUPAC4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCOCC1=Nc2c(F)ccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1
InChIInChI=1S/C18H12ClF2N3O3/c1-26-8-9-6-12-11(3-5-15(21)16(12)22-9)17-23-27-18(25)24(17)10-2-4-14(20)13(19)7-10/h2-5,7H,6,8H2,1H3
InChIKeyFRKIGWSKBMUGJJ-UHFFFAOYSA-N
MW391.76 g/mol
LogP3.70
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 158119316) has the molecular formula C18H12ClF2N3O3 and a molecular weight of 391.76 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID158119316
Molecular FormulaC18H12ClF2N3O3
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCOCC1=Nc2c(F)ccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1
InChIInChI=1S/C18H12ClF2N3O3/c1-26-8-9-6-12-11(3-5-15(21)16(12)22-9)17-23-27-18(25)24(17)10-2-4-14(20)13(19)7-10/h2-5,7H,6,8H2,1H3
InChIKeyFRKIGWSKBMUGJJ-UHFFFAOYSA-N
XLogP3.70
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (CID 158119316) is 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is COCC1=Nc2c(F)ccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is FRKIGWSKBMUGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O3/c1-26-8-9-6-12-11(3-5-15(21)16(12)22-9)17-23-27-18(25)24(17)10-2-4-14(20)13(19)7-10/h2-5,7H,6,8H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 391.76 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[7-fluoro-2-(methoxymethyl)-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 158119316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).