7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid

C20H16ClN3O4 — CID 59146063

IUPAC7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(C(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c1-10(2)27-16-7-6-11(8-15(16)21)19-23-18(24-28-19)13-5-3-4-12-14(20(25)26)9-22-17(12)13/h3-10,22H,1-2H3,(H,25,26)
InChIKeyBYDUWXXJGIMVFS-UHFFFAOYSA-N
MW397.82 g/mol
LogP5.02
Rot. Bonds5

About 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid

7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid (PubChem CID 59146063) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid
PubChem CID59146063
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(C(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c1-10(2)27-16-7-6-11(8-15(16)21)19-23-18(24-28-19)13-5-3-4-12-14(20(25)26)9-22-17(12)13/h3-10,22H,1-2H3,(H,25,26)
InChIKeyBYDUWXXJGIMVFS-UHFFFAOYSA-N
XLogP5.02
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid?
The IUPAC name of 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid (CID 59146063) is 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(C(=O)O)c[nH]c34)no2)cc1Cl.
What is the InChIKey of 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid?
The InChIKey is BYDUWXXJGIMVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-10(2)27-16-7-6-11(8-15(16)21)19-23-18(24-28-19)13-5-3-4-12-14(20(25)26)9-22-17(12)13/h3-10,22H,1-2H3,(H,25,26).
What are the key properties of 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid?
7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid has a molecular weight of 397.82 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 59146063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).