3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid

C22H20ClN3O4 — CID 44547461

IUPAC3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)O)cc4c3)no2)cc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-12(2)29-19-7-4-14(11-17(19)23)22-25-21(26-30-22)13-3-6-18-15(9-13)10-16(24-18)5-8-20(27)28/h3-4,6-7,9-12,24H,5,8H2,1-2H3,(H,27,28)
InChIKeyBDCWNTKFYUWIAJ-UHFFFAOYSA-N
MW425.87 g/mol
LogP5.34
Rot. Bonds7

About 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid

3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid (PubChem CID 44547461) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid
PubChem CID44547461
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)O)cc4c3)no2)cc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-12(2)29-19-7-4-14(11-17(19)23)22-25-21(26-30-22)13-3-6-18-15(9-13)10-16(24-18)5-8-20(27)28/h3-4,6-7,9-12,24H,5,8H2,1-2H3,(H,27,28)
InChIKeyBDCWNTKFYUWIAJ-UHFFFAOYSA-N
XLogP5.34
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid (CID 44547461) is 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)O)cc4c3)no2)cc1Cl.
What is the InChIKey of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid?
The InChIKey is BDCWNTKFYUWIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-12(2)29-19-7-4-14(11-17(19)23)22-25-21(26-30-22)13-3-6-18-15(9-13)10-16(24-18)5-8-20(27)28/h3-4,6-7,9-12,24H,5,8H2,1-2H3,(H,27,28).
What are the key properties of 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid?
3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid has a molecular weight of 425.87 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 44547461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).