N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide

C31H33N5O4 — CID 10143582

About N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide

N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide (PubChem CID 10143582) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide
• PubChem CID: 10143582
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide
• SMILES: CC(Cc1c[nH]c2ccccc12)(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
• InChI: InChI=1S/C31H33N5O4/c1-30(19-23-20-33-26-10-4-3-9-25(23)26,35-28(37)22-12-14-24(15-13-22)36(39)40)29(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H,35,37)
• InChIKey: MXUYTPAMPGUNDN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 130.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.22
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 N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide (CID 10143582) is N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide.

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

The canonical SMILES for N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide is CC(Cc1c[nH]c2ccccc12)(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1.

What is the InChIKey of N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide?

The InChIKey is MXUYTPAMPGUNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-30(19-23-20-33-26-10-4-3-9-25(23)26,35-28(37)22-12-14-24(15-13-22)36(39)40)29(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H,35,37).

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

N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide has a molecular weight of 539.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 10143582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).