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

C23H23ClN4O4 — CID 67289471

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

ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate (PubChem CID 67289471) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate
• PubChem CID: 67289471
• Molecular Formula: C23H23ClN4O4
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.14
• IUPAC Name: ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate
• SMILES: CCOC(=O)CCn1ccc2c(-c3nnc(-c4ccc(OC(C)C)c(Cl)c4)o3)ccnc21
• InChI: InChI=1S/C23H23ClN4O4/c1-4-30-20(29)9-12-28-11-8-16-17(7-10-25-21(16)28)23-27-26-22(32-23)15-5-6-19(18(24)13-15)31-14(2)3/h5-8,10-11,13-14H,4,9,12H2,1-3H3
• InChIKey: HHBBLRISLISYAA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 92.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate (CID 67289471) is ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate is CCOC(=O)CCn1ccc2c(-c3nnc(-c4ccc(OC(C)C)c(Cl)c4)o3)ccnc21.

What is the InChIKey of ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate?

The InChIKey is HHBBLRISLISYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-4-30-20(29)9-12-28-11-8-16-17(7-10-25-21(16)28)23-27-26-22(32-23)15-5-6-19(18(24)13-15)31-14(2)3/h5-8,10-11,13-14H,4,9,12H2,1-3H3.

What are the key properties of ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate?

ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate has a molecular weight of 454.91 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]propanoate is sourced from PubChem (CID 67289471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).