1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid

C28H31ClN4O4 — CID 44549033

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

1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 44549033) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 44549033
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCN5CCC(C(=O)O)CC5)cn(C)c34)no2)cc1Cl
• InChI: InChI=1S/C28H31ClN4O4/c1-17(2)36-24-8-7-19(15-23(24)29)27-30-26(31-37-27)22-6-4-5-21-20(16-32(3)25(21)22)11-14-33-12-9-18(10-13-33)28(34)35/h4-8,15-18H,9-14H2,1-3H3,(H,34,35)
• InChIKey: HXKKMHKPUFKVEO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid (CID 44549033) is 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCN5CCC(C(=O)O)CC5)cn(C)c34)no2)cc1Cl.

What is the InChIKey of 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid?

The InChIKey is HXKKMHKPUFKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-17(2)36-24-8-7-19(15-23(24)29)27-30-26(31-37-27)22-6-4-5-21-20(16-32(3)25(21)22)11-14-33-12-9-18(10-13-33)28(34)35/h4-8,15-18H,9-14H2,1-3H3,(H,34,35).

What are the key properties of 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid?

1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 523.03 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44549033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).