benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate

C24H28N4O5 — CID 146564865

About benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate

benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate (PubChem CID 146564865) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 146564865
• Molecular Formula: C24H28N4O5
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.21
• IUPAC Name: benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H28N4O5/c1-24(2,3)33-23(31)28-27-21(29)20(13-17-14-25-19-12-8-7-11-18(17)19)26-22(30)32-15-16-9-5-4-6-10-16/h4-12,14,20,25H,13,15H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)
• InChIKey: GDZWYMXMFFMHTR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 121.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate (CID 146564865) is benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is GDZWYMXMFFMHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-24(2,3)33-23(31)28-27-21(29)20(13-17-14-25-19-12-8-7-11-18(17)19)26-22(30)32-15-16-9-5-4-6-10-16/h4-12,14,20,25H,13,15H2,1-3H3,(H,26,30)(H,27,29)(H,28,31).

What are the key properties of benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate?

benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 452.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 146564865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).