(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid

C22H21FN2O4 — CID 164690689

About (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid (PubChem CID 164690689) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
• PubChem CID: 164690689
• Molecular Formula: C22H21FN2O4
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.15
• IUPAC Name: (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
• SMILES: O=C(c1cccc2cc[nH]c12)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
• InChI: InChI=1S/C22H21FN2O4/c23-16-6-4-14(5-7-16)12-22(21(28)29)13-25(11-9-18(22)26)20(27)17-3-1-2-15-8-10-24-19(15)17/h1-8,10,18,24,26H,9,11-13H2,(H,28,29)/t18-,22+/m0/s1
• InChIKey: PJQPWXXLGRXPTJ-PGRDOPGGSA-N
• XLogP: 2.83
• TPSA: 93.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid (CID 164690689) is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid is O=C(c1cccc2cc[nH]c12)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.

What is the InChIKey of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid?

The InChIKey is PJQPWXXLGRXPTJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-16-6-4-14(5-7-16)12-22(21(28)29)13-25(11-9-18(22)26)20(27)17-3-1-2-15-8-10-24-19(15)17/h1-8,10,18,24,26H,9,11-13H2,(H,28,29)/t18-,22+/m0/s1.

What are the key properties of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid?

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164690689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).