tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C29H45N3O3 — CID 142446377

About tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 142446377) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
• PubChem CID: 142446377
• Molecular Formula: C29H45N3O3
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.35
• IUPAC Name: tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
• SMILES: CC(C)(C)OC(=O)NC1CCCCC1.CCC(=O)N1CCc2c([nH]c3ccccc23)C1CC(C)C
• InChI: InChI=1S/C18H24N2O.C11H21NO2/c1-4-17(21)20-10-9-14-13-7-5-6-8-15(13)19-18(14)16(20)11-12(2)3;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h5-8,12,16,19H,4,9-11H2,1-3H3;9H,4-8H2,1-3H3,(H,12,13)
• InChIKey: NFGJRTVGXKBMBN-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

The IUPAC name of tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 142446377) is tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

What is the SMILES notation for tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

The canonical SMILES for tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is CC(C)(C)OC(=O)NC1CCCCC1.CCC(=O)N1CCc2c([nH]c3ccccc23)C1CC(C)C.

What is the InChIKey of tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

The InChIKey is NFGJRTVGXKBMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.C11H21NO2/c1-4-17(21)20-10-9-14-13-7-5-6-8-15(13)19-18(14)16(20)11-12(2)3;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h5-8,12,16,19H,4,9-11H2,1-3H3;9H,4-8H2,1-3H3,(H,12,13).

What are the key properties of tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?

tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 483.70 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 142446377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).