1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid

C26H27N5O5 — CID 51717346

About 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid

1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid (PubChem CID 51717346) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid
• PubChem CID: 51717346
• Molecular Formula: C26H27N5O5
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.20
• IUPAC Name: 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid
• SMILES: Cc1nonc1CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1
• InChI: InChI=1S/C26H27N5O5/c1-17-22(28-36-27-17)16-29-9-11-30(12-10-29)24(26(34)35)21-15-31(14-18-5-3-2-4-6-18)23-13-19(25(32)33)7-8-20(21)23/h2-8,13,15,24H,9-12,14,16H2,1H3,(H,32,33)(H,34,35)/t24-/m1/s1
• InChIKey: AURFAJSYINRHCE-XMMPIXPASA-N
• XLogP: 3.02
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid?

The IUPAC name of 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid (CID 51717346) is 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid.

What is the SMILES notation for 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid?

The canonical SMILES for 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid is Cc1nonc1CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1.

What is the InChIKey of 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid?

The InChIKey is AURFAJSYINRHCE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N5O5/c1-17-22(28-36-27-17)16-29-9-11-30(12-10-29)24(26(34)35)21-15-31(14-18-5-3-2-4-6-18)23-13-19(25(32)33)7-8-20(21)23/h2-8,13,15,24H,9-12,14,16H2,1H3,(H,32,33)(H,34,35)/t24-/m1/s1.

What are the key properties of 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid?

1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid has a molecular weight of 489.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid is sourced from PubChem (CID 51717346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).