3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one

C34H31N5O5 — CID 42801412

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

3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 42801412) has the molecular formula C34H31N5O5 and a molecular weight of 589.65 g/mol. Its IUPAC name is 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 42801412
• Molecular Formula: C34H31N5O5
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.23
• IUPAC Name: 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
• SMILES: O=C(CC(c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C34H31N5O5/c40-34(36-19-17-35(18-20-36)27-11-13-28(14-12-27)38(41)42)22-30(26-9-5-2-6-10-26)32-24-37(23-25-7-3-1-4-8-25)33-16-15-29(39(43)44)21-31(32)33/h1-16,21,24,30H,17-20,22-23H2
• InChIKey: KMUJXZWIJDFDFV-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 114.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 42801412) is 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one.

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

The canonical SMILES for 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one is O=C(CC(c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is KMUJXZWIJDFDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5/c40-34(36-19-17-35(18-20-36)27-11-13-28(14-12-27)38(41)42)22-30(26-9-5-2-6-10-26)32-24-37(23-25-7-3-1-4-8-25)33-16-15-29(39(43)44)21-31(32)33/h1-16,21,24,30H,17-20,22-23H2.

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

3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 589.65 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 42801412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).