[2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone

C22H12Cl3N5O2 — CID 67244935

IUPAC[2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESO=C(c1nc(-c2ccncn2)no1)c1c(Cl)n(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C22H12Cl3N5O2/c23-13-3-1-12(2-4-13)10-30-17-6-5-14(24)9-15(17)18(20(30)25)19(31)22-28-21(29-32-22)16-7-8-26-11-27-16/h1-9,11H,10H2
InChIKeyJKSHWFINOGTZSR-UHFFFAOYSA-N
MW484.73 g/mol
LogP5.72
Rot. Bonds5

About [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone

[2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (PubChem CID 67244935) has the molecular formula C22H12Cl3N5O2 and a molecular weight of 484.73 g/mol. Its IUPAC name is [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
PubChem CID67244935
Molecular FormulaC22H12Cl3N5O2
Molecular Weight484.73 g/mol
Exact Mass483.01
IUPAC Name[2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESO=C(c1nc(-c2ccncn2)no1)c1c(Cl)n(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C22H12Cl3N5O2/c23-13-3-1-12(2-4-13)10-30-17-6-5-14(24)9-15(17)18(20(30)25)19(31)22-28-21(29-32-22)16-7-8-26-11-27-16/h1-9,11H,10H2
InChIKeyJKSHWFINOGTZSR-UHFFFAOYSA-N
XLogP5.72
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67244453
[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 24969528
[5-chloro-1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 90838043
[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
CID 67244996
[2-chloro-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
CID 67245185
[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-hydroxyindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67245119
[2-chloro-1-[(4-chlorophenyl)methyl]-5-ethoxyindol-3-yl]-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67244288
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67246558
[1-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
CID 91161999
[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
CID 67243396
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanone
CID 67244712
[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,3,4-oxadiazol-2-yl)methanone
CID 67244722

Frequently Asked Questions

What is the IUPAC name of [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The IUPAC name of [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone (CID 67244935) is [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone.
What is the SMILES notation for [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The canonical SMILES for [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone is O=C(c1nc(-c2ccncn2)no1)c1c(Cl)n(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12.
What is the InChIKey of [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
The InChIKey is JKSHWFINOGTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3N5O2/c23-13-3-1-12(2-4-13)10-30-17-6-5-14(24)9-15(17)18(20(30)25)19(31)22-28-21(29-32-22)16-7-8-26-11-27-16/h1-9,11H,10H2.
What are the key properties of [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone?
[2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone has a molecular weight of 484.73 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dichloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)methanone is sourced from PubChem (CID 67244935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).