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

C21H18ClN3O4 — CID 44548058

IUPAC2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-11(2)28-17-7-6-12(8-16(17)22)21-24-20(25-29-21)15-5-3-4-14-13(9-18(26)27)10-23-19(14)15/h3-8,10-11,23H,9H2,1-2H3,(H,26,27)
InChIKeyHPWRAENLHHTNRS-UHFFFAOYSA-N
MW411.85 g/mol
LogP4.95
Rot. Bonds6

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

2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid (PubChem CID 44548058) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid
PubChem CID44548058
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-11(2)28-17-7-6-12(8-16(17)22)21-24-20(25-29-21)15-5-3-4-14-13(9-18(26)27)10-23-19(14)15/h3-8,10-11,23H,9H2,1-2H3,(H,26,27)
InChIKeyHPWRAENLHHTNRS-UHFFFAOYSA-N
XLogP4.95
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid (CID 44548058) is 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(CC(=O)O)c[nH]c34)no2)cc1Cl.
What is the InChIKey of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid?
The InChIKey is HPWRAENLHHTNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-11(2)28-17-7-6-12(8-16(17)22)21-24-20(25-29-21)15-5-3-4-14-13(9-18(26)27)10-23-19(14)15/h3-8,10-11,23H,9H2,1-2H3,(H,26,27).
What are the key properties of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid?
2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid has a molecular weight of 411.85 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 44548058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).