5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid

C18H23N5O4 — CID 175191538

About 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175191538) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 175191538
• Molecular Formula: C18H23N5O4
• Molecular Weight: 373.41 g/mol
• Exact Mass: 373.18
• IUPAC Name: 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid
• SMILES: CN1CCN(C(=O)C[C@H](N)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
• InChI: InChI=1S/C18H23N5O4/c1-22-4-6-23(7-5-22)16(24)10-13(19)17(25)20-12-2-3-14-11(8-12)9-15(21-14)18(26)27/h2-3,8-9,13,21H,4-7,10,19H2,1H3,(H,20,25)(H,26,27)/t13-/m0/s1
• InChIKey: QYFAIMIQGBFXCR-ZDUSSCGKSA-N
• XLogP: 0.30
• TPSA: 131.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.41
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid (CID 175191538) is 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid is CN1CCN(C(=O)C[C@H](N)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.

What is the InChIKey of 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is QYFAIMIQGBFXCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-22-4-6-23(7-5-22)16(24)10-13(19)17(25)20-12-2-3-14-11(8-12)9-15(21-14)18(26)27/h2-3,8-9,13,21H,4-7,10,19H2,1H3,(H,20,25)(H,26,27)/t13-/m0/s1.

What are the key properties of 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid?

5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175191538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).