[2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate

C28H34ClN3O4 — CID 67828385

About [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate

[2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate (PubChem CID 67828385) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate
• PubChem CID: 67828385
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate
• SMILES: NC(=O)OC(Cc1c[nH]c2ccccc12)(CC1CCCCC1Cl)C(=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C28H34ClN3O4/c29-24-12-6-4-10-20(24)15-28(36-27(30)35,16-21-17-31-25-13-7-5-11-23(21)25)26(34)32-22(18-33)14-19-8-2-1-3-9-19/h1-3,5,7-9,11,13,17,20,22,24,31,33H,4,6,10,12,14-16,18H2,(H2,30,35)(H,32,34)
• InChIKey: MLXNOJQCJPEMOB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 117.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate?

The IUPAC name of [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate (CID 67828385) is [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate.

What is the SMILES notation for [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate?

The canonical SMILES for [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate is NC(=O)OC(Cc1c[nH]c2ccccc12)(CC1CCCCC1Cl)C(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate?

The InChIKey is MLXNOJQCJPEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c29-24-12-6-4-10-20(24)15-28(36-27(30)35,16-21-17-31-25-13-7-5-11-23(21)25)26(34)32-22(18-33)14-19-8-2-1-3-9-19/h1-3,5,7-9,11,13,17,20,22,24,31,33H,4,6,10,12,14-16,18H2,(H2,30,35)(H,32,34).

What are the key properties of [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate?

[2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate has a molecular weight of 512.05 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 67828385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).