1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid

C26H29N3O4 — CID 51718784

About 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid

1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid (PubChem CID 51718784) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid
• PubChem CID: 51718784
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid
• SMILES: C=C(C)CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1
• InChI: InChI=1S/C26H29N3O4/c1-18(2)15-27-10-12-28(13-11-27)24(26(32)33)22-17-29(16-19-6-4-3-5-7-19)23-9-8-20(25(30)31)14-21(22)23/h3-9,14,17,24H,1,10-13,15-16H2,2H3,(H,30,31)(H,32,33)/t24-/m0/s1
• InChIKey: OZGQVRCQTFOXGV-DEOSSOPVSA-N
• XLogP: 3.71
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid?

The IUPAC name of 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid (CID 51718784) is 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid.

What is the SMILES notation for 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid?

The canonical SMILES for 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid is C=C(C)CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1.

What is the InChIKey of 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid?

The InChIKey is OZGQVRCQTFOXGV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18(2)15-27-10-12-28(13-11-27)24(26(32)33)22-17-29(16-19-6-4-3-5-7-19)23-9-8-20(25(30)31)14-21(22)23/h3-9,14,17,24H,1,10-13,15-16H2,2H3,(H,30,31)(H,32,33)/t24-/m0/s1.

What are the key properties of 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid?

1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 51718784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).