(3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one

C34H31ClN4O3 — CID 98425724

About (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 98425724) has the molecular formula C34H31ClN4O3 and a molecular weight of 579.10 g/mol. Its IUPAC name is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 98425724
• Molecular Formula: C34H31ClN4O3
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.21
• IUPAC Name: (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
• SMILES: O=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)N1CCN(c2ccccc2Cl)CC1
• InChI: InChI=1S/C34H31ClN4O3/c35-31-13-7-8-14-33(31)36-17-19-37(20-18-36)34(40)22-28(26-11-5-2-6-12-26)30-24-38(23-25-9-3-1-4-10-25)32-16-15-27(39(41)42)21-29(30)32/h1-16,21,24,28H,17-20,22-23H2/t28-/m1/s1
• InChIKey: SJJILJYFTLCOEQ-MUUNZHRXSA-N
• XLogP: 7.12
• TPSA: 71.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
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 (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 98425724) is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one is O=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)N1CCN(c2ccccc2Cl)CC1.

What is the InChIKey of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one?

The InChIKey is SJJILJYFTLCOEQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H31ClN4O3/c35-31-13-7-8-14-33(31)36-17-19-37(20-18-36)34(40)22-28(26-11-5-2-6-12-26)30-24-38(23-25-9-3-1-4-10-25)32-16-15-27(39(41)42)21-29(30)32/h1-16,21,24,28H,17-20,22-23H2/t28-/m1/s1.

What are the key properties of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one?

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 579.10 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 98425724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).