3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C18H13ClF3N5O2 — CID 161057289

IUPAC3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCC/N=C1\Cc2c(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)cc(F)c(F)c2N1
InChIInChI=1S/C18H13ClF3N5O2/c19-11-5-8(1-2-12(11)20)27-17(26-29-18(27)28)10-6-13(21)15(22)16-9(10)7-14(25-16)24-4-3-23/h1-2,5-6H,3-4,7,23H2,(H,24,25)
InChIKeyUCXNNYOIXPTPLG-UHFFFAOYSA-N
MW423.78 g/mol
LogP2.89
Rot. Bonds4

About 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 161057289) has the molecular formula C18H13ClF3N5O2 and a molecular weight of 423.78 g/mol. Its IUPAC name is 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID161057289
Molecular FormulaC18H13ClF3N5O2
Molecular Weight423.78 g/mol
Exact Mass423.07
IUPAC Name3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCC/N=C1\Cc2c(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)cc(F)c(F)c2N1
InChIInChI=1S/C18H13ClF3N5O2/c19-11-5-8(1-2-12(11)20)27-17(26-29-18(27)28)10-6-13(21)15(22)16-9(10)7-14(25-16)24-4-3-23/h1-2,5-6H,3-4,7,23H2,(H,24,25)
InChIKeyUCXNNYOIXPTPLG-UHFFFAOYSA-N
XLogP2.89
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 161057289) is 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is NCC/N=C1\Cc2c(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)cc(F)c(F)c2N1.
What is the InChIKey of 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is UCXNNYOIXPTPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O2/c19-11-5-8(1-2-12(11)20)27-17(26-29-18(27)28)10-6-13(21)15(22)16-9(10)7-14(25-16)24-4-3-23/h1-2,5-6H,3-4,7,23H2,(H,24,25).
What are the key properties of 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 423.78 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethylimino)-6,7-difluoro-1,3-dihydroindol-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 161057289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).