(3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one

C29H30N4O4 — CID 93299605

About (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one

(3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one (PubChem CID 93299605) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
• PubChem CID: 93299605
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
• SMILES: CCN1CCN(C(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
• InChI: InChI=1S/C29H30N4O4/c1-2-31-13-15-32(16-14-31)29(34)19-25(27-20-30-28-12-11-22(33(35)36)18-26(27)28)21-7-6-10-24(17-21)37-23-8-4-3-5-9-23/h3-12,17-18,20,25,30H,2,13-16,19H2,1H3/t25-/m0/s1
• InChIKey: DCDFVLSODOTUAF-VWLOTQADSA-N
• XLogP: 5.55
• TPSA: 91.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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 (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

The IUPAC name of (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one (CID 93299605) is (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one.

What is the SMILES notation for (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

The canonical SMILES for (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one is CCN1CCN(C(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.

What is the InChIKey of (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

The InChIKey is DCDFVLSODOTUAF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-2-31-13-15-32(16-14-31)29(34)19-25(27-20-30-28-12-11-22(33(35)36)18-26(27)28)21-7-6-10-24(17-21)37-23-8-4-3-5-9-23/h3-12,17-18,20,25,30H,2,13-16,19H2,1H3/t25-/m0/s1.

What are the key properties of (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one?

(3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one has a molecular weight of 498.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one is sourced from PubChem (CID 93299605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).