benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C23H25BrN4O5 — CID 163761116

About benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 163761116) has the molecular formula C23H25BrN4O5 and a molecular weight of 517.38 g/mol. Its IUPAC name is benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 163761116
• Molecular Formula: C23H25BrN4O5
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.10
• IUPAC Name: benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: O=C(NC(Cc1c[nH]c2c1C=C(O)CC2)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
• InChI: InChI=1S/C23H25BrN4O5/c24-21-10-17(33-28-21)12-26-22(30)20(27-23(31)32-13-14-4-2-1-3-5-14)8-15-11-25-19-7-6-16(29)9-18(15)19/h1-5,9,11,17,20,25,29H,6-8,10,12-13H2,(H,26,30)(H,27,31)
• InChIKey: LYGNKQOZHXQFRO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 125.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 163761116) is benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2c1C=C(O)CC2)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LYGNKQOZHXQFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O5/c24-21-10-17(33-28-21)12-26-22(30)20(27-23(31)32-13-14-4-2-1-3-5-14)8-15-11-25-19-7-6-16(29)9-18(15)19/h1-5,9,11,17,20,25,29H,6-8,10,12-13H2,(H,26,30)(H,27,31).

What are the key properties of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 517.38 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(5-hydroxy-6,7-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163761116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).