[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone

C31H30F3N3O4 — CID 59417628

About [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone

[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone (PubChem CID 59417628) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone
• PubChem CID: 59417628
• Molecular Formula: C31H30F3N3O4
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.22
• IUPAC Name: [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone
• SMILES: COC(CN1CCC(C(=O)c2ccccc2)CC1)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
• InChI: InChI=1S/C31H30F3N3O4/c1-41-30(31(32,33)34,21-35-16-14-24(15-17-35)29(38)23-10-6-3-7-11-23)27-20-36(19-22-8-4-2-5-9-22)28-18-25(37(39)40)12-13-26(27)28/h2-13,18,20,24H,14-17,19,21H2,1H3
• InChIKey: KQZGYNQGHPHCFO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 77.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
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 [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone?

The IUPAC name of [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone (CID 59417628) is [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone.

What is the SMILES notation for [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone?

The canonical SMILES for [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone is COC(CN1CCC(C(=O)c2ccccc2)CC1)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.

What is the InChIKey of [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone?

The InChIKey is KQZGYNQGHPHCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-41-30(31(32,33)34,21-35-16-14-24(15-17-35)29(38)23-10-6-3-7-11-23)27-20-36(19-22-8-4-2-5-9-22)28-18-25(37(39)40)12-13-26(27)28/h2-13,18,20,24H,14-17,19,21H2,1H3.

What are the key properties of [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone?

[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 565.59 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-methoxypropyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 59417628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).