[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone

C25H19ClN4O3 — CID 44589229

IUPAC[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccccn3)no1)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN4O3/c1-15-22(23(31)25-28-24(29-33-25)20-5-3-4-12-27-20)19-13-18(32-2)10-11-21(19)30(15)14-16-6-8-17(26)9-7-16/h3-13H,14H2,1-2H3
InChIKeyYFEXRICOCHYZPT-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.34
Rot. Bonds6

About [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone

[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone (PubChem CID 44589229) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
PubChem CID44589229
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1nc(-c3ccccn3)no1)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN4O3/c1-15-22(23(31)25-28-24(29-33-25)20-5-3-4-12-27-20)19-13-18(32-2)10-11-21(19)30(15)14-16-6-8-17(26)9-7-16/h3-13H,14H2,1-2H3
InChIKeyYFEXRICOCHYZPT-UHFFFAOYSA-N
XLogP5.34
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone (CID 44589229) is [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone is COc1ccc2c(c1)c(C(=O)c1nc(-c3ccccn3)no1)c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone?
The InChIKey is YFEXRICOCHYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-15-22(23(31)25-28-24(29-33-25)20-5-3-4-12-27-20)19-13-18(32-2)10-11-21(19)30(15)14-16-6-8-17(26)9-7-16/h3-13H,14H2,1-2H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone has a molecular weight of 458.91 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanone is sourced from PubChem (CID 44589229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).