[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone

C23H14Cl3N5O2 — CID 67243396

IUPAC[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCc1ccc2c(c1)c(C(=O)c1noc(-c3ccncn3)n1)c(Cl)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl3N5O2/c1-12-2-5-18-15(8-12)19(21(26)31(18)10-13-3-4-14(24)9-16(13)25)20(32)22-29-23(33-30-22)17-6-7-27-11-28-17/h2-9,11H,10H2,1H3
InChIKeyXKUPPNRPGIZUAL-UHFFFAOYSA-N
MW498.76 g/mol
LogP6.03
Rot. Bonds5

About [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone

[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 67243396) has the molecular formula C23H14Cl3N5O2 and a molecular weight of 498.76 g/mol. Its IUPAC name is [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
PubChem CID67243396
Molecular FormulaC23H14Cl3N5O2
Molecular Weight498.76 g/mol
Exact Mass497.02
IUPAC Name[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCc1ccc2c(c1)c(C(=O)c1noc(-c3ccncn3)n1)c(Cl)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl3N5O2/c1-12-2-5-18-15(8-12)19(21(26)31(18)10-13-3-4-14(24)9-16(13)25)20(32)22-29-23(33-30-22)17-6-7-27-11-28-17/h2-9,11H,10H2,1H3
InChIKeyXKUPPNRPGIZUAL-UHFFFAOYSA-N
XLogP6.03
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The IUPAC name of [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (CID 67243396) is [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.
What is the SMILES notation for [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The canonical SMILES for [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone is Cc1ccc2c(c1)c(C(=O)c1noc(-c3ccncn3)n1)c(Cl)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The InChIKey is XKUPPNRPGIZUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3N5O2/c1-12-2-5-18-15(8-12)19(21(26)31(18)10-13-3-4-14(24)9-16(13)25)20(32)22-29-23(33-30-22)17-6-7-27-11-28-17/h2-9,11H,10H2,1H3.
What are the key properties of [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
[2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 498.76 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-[(2,4-dichlorophenyl)methyl]-5-methylindol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 67243396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).