(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide

C30H31FN4O4 — CID 93120215

About (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 93120215) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
• PubChem CID: 93120215
• Molecular Formula: C30H31FN4O4
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.23
• IUPAC Name: (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
• SMILES: O=C(C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCOCC1
• InChI: InChI=1S/C30H31FN4O4/c31-24-8-6-23(7-9-24)26(19-30(36)32-12-13-33-14-16-39-17-15-33)28-21-34(20-22-4-2-1-3-5-22)29-11-10-25(35(37)38)18-27(28)29/h1-11,18,21,26H,12-17,19-20H2,(H,32,36)/t26-/m1/s1
• InChIKey: RRUQCGXKHYBFJY-AREMUKBSSA-N
• XLogP: 4.71
• TPSA: 89.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide?

The IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide (CID 93120215) is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide.

What is the SMILES notation for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide?

The canonical SMILES for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide is O=C(C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCOCC1.

What is the InChIKey of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide?

The InChIKey is RRUQCGXKHYBFJY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31FN4O4/c31-24-8-6-23(7-9-24)26(19-30(36)32-12-13-33-14-16-39-17-15-33)28-21-34(20-22-4-2-1-3-5-22)29-11-10-25(35(37)38)18-27(28)29/h1-11,18,21,26H,12-17,19-20H2,(H,32,36)/t26-/m1/s1.

What are the key properties of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide?

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 530.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 93120215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).