3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

C22H24N4O4 — CID 51719850

About 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid

3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (PubChem CID 51719850) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
• PubChem CID: 51719850
• Molecular Formula: C22H24N4O4
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.18
• IUPAC Name: 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
• SMILES: Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C22H24N4O4/c1-24-14-18(17-12-15(21(27)28)5-6-19(17)24)20(22(29)30)26-10-8-25(9-11-26)13-16-4-2-3-7-23-16/h2-7,12,14,20H,8-11,13H2,1H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: CABFWLVJSFKPGD-FQEVSTJZSA-N
• XLogP: 2.21
• TPSA: 98.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?

The IUPAC name of 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (CID 51719850) is 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

What is the SMILES notation for 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?

The canonical SMILES for 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(C(=O)O)ccc21.

What is the InChIKey of 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?

The InChIKey is CABFWLVJSFKPGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-24-14-18(17-12-15(21(27)28)5-6-19(17)24)20(22(29)30)26-10-8-25(9-11-26)13-16-4-2-3-7-23-16/h2-7,12,14,20H,8-11,13H2,1H3,(H,27,28)(H,29,30)/t20-/m0/s1.

What are the key properties of 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid?

3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 51719850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).