(2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid

C24H24FNO3 — CID 163202816

About (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid

(2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid (PubChem CID 163202816) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid.

Molecular Properties

• Compound Name: (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid
• PubChem CID: 163202816
• Molecular Formula: C24H24FNO3
• Molecular Weight: 393.46 g/mol
• Exact Mass: 393.17
• IUPAC Name: (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid
• SMILES: CC(C)n1c(/C=C/[C@@H](O)C/C=C/C(=O)O)c(-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C24H24FNO3/c1-16(2)26-21-8-4-3-7-20(21)24(17-10-12-18(25)13-11-17)22(26)15-14-19(27)6-5-9-23(28)29/h3-5,7-16,19,27H,6H2,1-2H3,(H,28,29)/b9-5+,15-14+/t19-/m0/s1
• InChIKey: DHESVWOIJIUUPH-SSPNLRIUSA-N
• XLogP: 5.43
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.46
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid?

The IUPAC name of (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid (CID 163202816) is (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid.

What is the SMILES notation for (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid?

The canonical SMILES for (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid is CC(C)n1c(/C=C/[C@@H](O)C/C=C/C(=O)O)c(-c2ccc(F)cc2)c2ccccc21.

What is the InChIKey of (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid?

The InChIKey is DHESVWOIJIUUPH-SSPNLRIUSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-16(2)26-21-8-4-3-7-20(21)24(17-10-12-18(25)13-11-17)22(26)15-14-19(27)6-5-9-23(28)29/h3-5,7-16,19,27H,6H2,1-2H3,(H,28,29)/b9-5+,15-14+/t19-/m0/s1.

What are the key properties of (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid?

(2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid has a molecular weight of 393.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,6E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxyhepta-2,6-dienoic acid is sourced from PubChem (CID 163202816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).