3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid

C21H19ClN4O4 — CID 53246561

IUPAC3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccnc4c3ccn4CCC(=O)O)n2)cc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-12(2)29-17-4-3-13(11-16(17)22)19-24-21(30-25-19)15-5-8-23-20-14(15)6-9-26(20)10-7-18(27)28/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,27,28)
InChIKeyQBFVYUSSGVZZMO-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.67
Rot. Bonds7

About 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid

3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (PubChem CID 53246561) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
PubChem CID53246561
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccnc4c3ccn4CCC(=O)O)n2)cc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-12(2)29-17-4-3-13(11-16(17)22)19-24-21(30-25-19)15-5-8-23-20-14(15)6-9-26(20)10-7-18(27)28/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,27,28)
InChIKeyQBFVYUSSGVZZMO-UHFFFAOYSA-N
XLogP4.67
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (CID 53246561) is 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is CC(C)Oc1ccc(-c2noc(-c3ccnc4c3ccn4CCC(=O)O)n2)cc1Cl.
What is the InChIKey of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The InChIKey is QBFVYUSSGVZZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-12(2)29-17-4-3-13(11-16(17)22)19-24-21(30-25-19)15-5-8-23-20-14(15)6-9-26(20)10-7-18(27)28/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid has a molecular weight of 426.86 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 53246561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).