2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid

C28H23ClN4O6 — CID 24969803

About 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid

2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid (PubChem CID 24969803) has the molecular formula C28H23ClN4O6 and a molecular weight of 546.97 g/mol. Its IUPAC name is 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
• PubChem CID: 24969803
• Molecular Formula: C28H23ClN4O6
• Molecular Weight: 546.97 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
• SMILES: O=C(NNC(=O)C(Cc1c[nH]c2ccc(Cl)cc12)NC(=O)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H23ClN4O6/c29-16-9-10-23-21(12-16)15(13-30-23)11-24(31-26(35)27(36)37)25(34)32-33-28(38)39-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,30H,11,14H2,(H,31,35)(H,32,34)(H,33,38)(H,36,37)
• InChIKey: ASBXTUFKLXOJFL-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.97
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid (CID 24969803) is 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid is O=C(NNC(=O)C(Cc1c[nH]c2ccc(Cl)cc12)NC(=O)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

The InChIKey is ASBXTUFKLXOJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O6/c29-16-9-10-23-21(12-16)15(13-30-23)11-24(31-26(35)27(36)37)25(34)32-33-28(38)39-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,30H,11,14H2,(H,31,35)(H,32,34)(H,33,38)(H,36,37).

What are the key properties of 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 546.97 g/mol, XLogP of 3.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 24969803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).