tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate

C28H37N3O4 — CID 23148370

About tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate (PubChem CID 23148370) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 23148370
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)CCn1cc(-c2cccc(CONC(=O)C(C)NC(=O)OC(C)(C)C)c2)c2ccccc21
• InChI: InChI=1S/C28H37N3O4/c1-19(2)14-15-31-17-24(23-12-7-8-13-25(23)31)22-11-9-10-21(16-22)18-34-30-26(32)20(3)29-27(33)35-28(4,5)6/h7-13,16-17,19-20H,14-15,18H2,1-6H3,(H,29,33)(H,30,32)
• InChIKey: QMHDUUIKVGIHCS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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 tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate (CID 23148370) is tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate is CC(C)CCn1cc(-c2cccc(CONC(=O)C(C)NC(=O)OC(C)(C)C)c2)c2ccccc21.

What is the InChIKey of tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QMHDUUIKVGIHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-19(2)14-15-31-17-24(23-12-7-8-13-25(23)31)22-11-9-10-21(16-22)18-34-30-26(32)20(3)29-27(33)35-28(4,5)6/h7-13,16-17,19-20H,14-15,18H2,1-6H3,(H,29,33)(H,30,32).

What are the key properties of tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 479.62 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23148370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).