(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide

C31H34N4O4 — CID 93120180

About (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide (PubChem CID 93120180) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
• PubChem CID: 93120180
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
• SMILES: O=C(C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCCN1CCOCC1
• InChI: InChI=1S/C31H34N4O4/c36-31(32-14-7-15-33-16-18-39-19-17-33)21-27(25-10-5-2-6-11-25)29-23-34(22-24-8-3-1-4-9-24)30-13-12-26(35(37)38)20-28(29)30/h1-6,8-13,20,23,27H,7,14-19,21-22H2,(H,32,36)/t27-/m0/s1
• InChIKey: CNJVQRCSZOVVBQ-MHZLTWQESA-N
• XLogP: 4.96
• TPSA: 89.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?

The IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide (CID 93120180) is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?

The canonical SMILES for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide is O=C(C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCCN1CCOCC1.

What is the InChIKey of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?

The InChIKey is CNJVQRCSZOVVBQ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N4O4/c36-31(32-14-7-15-33-16-18-39-19-17-33)21-27(25-10-5-2-6-11-25)29-23-34(22-24-8-3-1-4-9-24)30-13-12-26(35(37)38)20-28(29)30/h1-6,8-13,20,23,27H,7,14-19,21-22H2,(H,32,36)/t27-/m0/s1.

What are the key properties of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide?

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide has a molecular weight of 526.64 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 93120180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).