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

C30H28F3N3O4 — CID 59418077

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

[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone (PubChem CID 59418077) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone
• PubChem CID: 59418077
• Molecular Formula: C30H28F3N3O4
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.20
• IUPAC Name: [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)C1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1
• InChI: InChI=1S/C30H28F3N3O4/c31-30(32,33)29(38,20-34-15-13-23(14-16-34)28(37)22-9-5-2-6-10-22)26-19-35(18-21-7-3-1-4-8-21)27-17-24(36(39)40)11-12-25(26)27/h1-12,17,19,23,38H,13-16,18,20H2
• InChIKey: VHGHFBRRSQGHPG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 88.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	5.94
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 [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone?

The IUPAC name of [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone (CID 59418077) is [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone.

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

The canonical SMILES for [1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1.

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

The InChIKey is VHGHFBRRSQGHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c31-30(32,33)29(38,20-34-15-13-23(14-16-34)28(37)22-9-5-2-6-10-22)26-19-35(18-21-7-3-1-4-8-21)27-17-24(36(39)40)11-12-25(26)27/h1-12,17,19,23,38H,13-16,18,20H2.

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

[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 551.57 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 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-hydroxypropyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 59418077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).