4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one

C27H31ClF3N3O3Si — CID 148900721

IUPAC4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCC(C)[Si](OCCC1=Nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1)(C(C)C)C(C)C
InChIInChI=1S/C27H31ClF3N3O3Si/c1-14(2)38(15(3)4,16(5)6)36-10-9-17-11-19-20(13-23(30)24(31)25(19)32-17)26-33-37-27(35)34(26)18-7-8-22(29)21(28)12-18/h7-8,12-16H,9-11H2,1-6H3
InChIKeyPGSUDQHHWURDBJ-UHFFFAOYSA-N
MW566.10 g/mol
LogP7.77
Rot. Bonds9

About 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 148900721) has the molecular formula C27H31ClF3N3O3Si and a molecular weight of 566.10 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID148900721
Molecular FormulaC27H31ClF3N3O3Si
Molecular Weight566.10 g/mol
Exact Mass565.18
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one
SMILESCC(C)[Si](OCCC1=Nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1)(C(C)C)C(C)C
InChIInChI=1S/C27H31ClF3N3O3Si/c1-14(2)38(15(3)4,16(5)6)36-10-9-17-11-19-20(13-23(30)24(31)25(19)32-17)26-33-37-27(35)34(26)18-7-8-22(29)21(28)12-18/h7-8,12-16H,9-11H2,1-6H3
InChIKeyPGSUDQHHWURDBJ-UHFFFAOYSA-N
XLogP7.77
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one (CID 148900721) is 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is CC(C)[Si](OCCC1=Nc2c(F)c(F)cc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2C1)(C(C)C)C(C)C.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is PGSUDQHHWURDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O3Si/c1-14(2)38(15(3)4,16(5)6)36-10-9-17-11-19-20(13-23(30)24(31)25(19)32-17)26-33-37-27(35)34(26)18-7-8-22(29)21(28)12-18/h7-8,12-16H,9-11H2,1-6H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 566.10 g/mol, XLogP of 7.77, 9 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-[6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-indol-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 148900721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).