3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

C26H28FN3O4 — CID 51719461

About 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid

3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (PubChem CID 51719461) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
• PubChem CID: 51719461
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
• SMILES: O=C(O)CCn1cc([C@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21
• InChI: InChI=1S/C26H28FN3O4/c27-20-8-9-21-22(18-30(23(21)17-20)12-10-24(31)32)25(26(33)34)29-15-13-28(14-16-29)11-4-7-19-5-2-1-3-6-19/h1-9,17-18,25H,10-16H2,(H,31,32)(H,33,34)/b7-4+/t25-/m1/s1
• InChIKey: OSZAYZIPNYTVJH-CIFMFNLYSA-N
• XLogP: 3.71
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

The IUPAC name of 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid (CID 51719461) is 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is O=C(O)CCn1cc([C@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21.

What is the InChIKey of 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

The InChIKey is OSZAYZIPNYTVJH-CIFMFNLYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c27-20-8-9-21-22(18-30(23(21)17-20)12-10-24(31)32)25(26(33)34)29-15-13-28(14-16-29)11-4-7-19-5-2-1-3-6-19/h1-9,17-18,25H,10-16H2,(H,31,32)(H,33,34)/b7-4+/t25-/m1/s1.

What are the key properties of 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid?

3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid has a molecular weight of 465.53 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid is sourced from PubChem (CID 51719461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).