(4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate

C33H36N4O5 — CID 10281412

About (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate

(4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate (PubChem CID 10281412) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate
• PubChem CID: 10281412
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate
• SMILES: CC(Cc1c[nH]c2ccccc12)(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccc2)CCCCC1
• InChI: InChI=1S/C33H36N4O5/c1-32(20-25-21-34-29-13-7-6-12-28(25)29,36-31(39)42-22-24-14-16-27(17-15-24)37(40)41)30(38)35-23-33(18-8-3-9-19-33)26-10-4-2-5-11-26/h2,4-7,10-17,21,34H,3,8-9,18-20,22-23H2,1H3,(H,35,38)(H,36,39)
• InChIKey: GKWROAVHETXAFC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 126.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate (CID 10281412) is (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate is CC(Cc1c[nH]c2ccccc12)(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccc2)CCCCC1.

What is the InChIKey of (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate?

The InChIKey is GKWROAVHETXAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-32(20-25-21-34-29-13-7-6-12-28(25)29,36-31(39)42-22-24-14-16-27(17-15-24)37(40)41)30(38)35-23-33(18-8-3-9-19-33)26-10-4-2-5-11-26/h2,4-7,10-17,21,34H,3,8-9,18-20,22-23H2,1H3,(H,35,38)(H,36,39).

What are the key properties of (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate?

(4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate has a molecular weight of 568.67 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 10281412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).