3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

C25H27N3O4 — CID 51720106

About 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid

3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (PubChem CID 51720106) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
• PubChem CID: 51720106
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
• SMILES: Cn1cc([C@@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C25H27N3O4/c1-26-17-21(20-10-9-19(24(29)30)16-22(20)26)23(25(31)32)28-14-12-27(13-15-28)11-5-8-18-6-3-2-4-7-18/h2-10,16-17,23H,11-15H2,1H3,(H,29,30)(H,31,32)/b8-5+/t23-/m0/s1
• InChIKey: ISBMQVMVDJBUOK-GPVJQRHHSA-N
• XLogP: 3.33
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?

The IUPAC name of 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid (CID 51720106) is 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid.

What is the SMILES notation for 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?

The canonical SMILES for 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is Cn1cc([C@@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?

The InChIKey is ISBMQVMVDJBUOK-GPVJQRHHSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-26-17-21(20-10-9-19(24(29)30)16-22(20)26)23(25(31)32)28-14-12-27(13-15-28)11-5-8-18-6-3-2-4-7-18/h2-10,16-17,23H,11-15H2,1H3,(H,29,30)(H,31,32)/b8-5+/t23-/m0/s1.

What are the key properties of 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid?

3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 51720106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).