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

C24H22ClN3O4 — CID 44548222

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

trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 44548222) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 44548222
• Molecular Formula: C24H22ClN3O4
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.13
• IUPAC Name: trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c([C@@H]5C[C@H]5C(=O)O)cn(C)c34)no2)cc1Cl
• InChI: InChI=1S/C24H22ClN3O4/c1-12(2)31-20-8-7-13(9-19(20)25)23-26-22(27-32-23)15-6-4-5-14-18(11-28(3)21(14)15)16-10-17(16)24(29)30/h4-9,11-12,16-17H,10H2,1-3H3,(H,29,30)/t16-,17-/m1/s1
• InChIKey: JEOOCYJLXAJNDG-IAGOWNOFSA-N
• XLogP: 5.52
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid (CID 44548222) is trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid.

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

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

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

The InChIKey is JEOOCYJLXAJNDG-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-12(2)31-20-8-7-13(9-19(20)25)23-26-22(27-32-23)15-6-4-5-14-18(11-28(3)21(14)15)16-10-17(16)24(29)30/h4-9,11-12,16-17H,10H2,1-3H3,(H,29,30)/t16-,17-/m1/s1.

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

trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 451.91 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 44548222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).