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

C20H26N4O5 — CID 51720881

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

3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (PubChem CID 51720881) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
• PubChem CID: 51720881
• Molecular Formula: C20H26N4O5
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.19
• IUPAC Name: 3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
• SMILES: CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2cn(C)c3ccc(C(=O)O)cc23)CC1
• InChI: InChI=1S/C20H26N4O5/c1-21(2)17(25)12-23-6-8-24(9-7-23)18(20(28)29)15-11-22(3)16-5-4-13(19(26)27)10-14(15)16/h4-5,10-11,18H,6-9,12H2,1-3H3,(H,26,27)(H,28,29)/t18-/m0/s1
• InChIKey: KAHJRAJHXXTOTM-SFHVURJKSA-N
• XLogP: 0.71
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid (CID 51720881) is 3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid.

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

The canonical SMILES for 3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2cn(C)c3ccc(C(=O)O)cc23)CC1.

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

The InChIKey is KAHJRAJHXXTOTM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-21(2)17(25)12-23-6-8-24(9-7-23)18(20(28)29)15-11-22(3)16-5-4-13(19(26)27)10-14(15)16/h4-5,10-11,18H,6-9,12H2,1-3H3,(H,26,27)(H,28,29)/t18-/m0/s1.

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

3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 0.71, 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-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 51720881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).