2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid

C30H29F3N4O6 — CID 143434900

About 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid

2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid (PubChem CID 143434900) has the molecular formula C30H29F3N4O6 and a molecular weight of 598.58 g/mol. Its IUPAC name is 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid
• PubChem CID: 143434900
• Molecular Formula: C30H29F3N4O6
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.20
• IUPAC Name: 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid
• SMILES: Nc1cc(CC(=O)O)ccc1OC1CCN(CC(O)(c2cn(-c3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1
• InChI: InChI=1S/C30H29F3N4O6/c31-30(32,33)29(40,18-35-12-10-22(11-13-35)43-27-9-6-19(14-25(27)34)15-28(38)39)24-17-36(20-4-2-1-3-5-20)26-16-21(37(41)42)7-8-23(24)26/h1-9,14,16-17,22,40H,10-13,15,18,34H2,(H,38,39)
• InChIKey: SQEZMKLYFZTHNK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 144.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid?

The IUPAC name of 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid (CID 143434900) is 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid.

What is the SMILES notation for 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid?

The canonical SMILES for 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid is Nc1cc(CC(=O)O)ccc1OC1CCN(CC(O)(c2cn(-c3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1.

What is the InChIKey of 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid?

The InChIKey is SQEZMKLYFZTHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O6/c31-30(32,33)29(40,18-35-12-10-22(11-13-35)43-27-9-6-19(14-25(27)34)15-28(38)39)24-17-36(20-4-2-1-3-5-20)26-16-21(37(41)42)7-8-23(24)26/h1-9,14,16-17,22,40H,10-13,15,18,34H2,(H,38,39).

What are the key properties of 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid?

2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid has a molecular weight of 598.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(6-nitro-1-phenylindol-3-yl)propyl]piperidin-4-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 143434900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).