(E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid

C28H28FNO4 — CID 23047409

About (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 23047409) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 23047409
• Molecular Formula: C28H28FNO4
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.20
• IUPAC Name: (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12
• InChI: InChI=1S/C28H28FNO4/c1-17(2)27-24(12-11-21(31)15-22(32)16-25(33)34)26(19-7-9-20(29)10-8-19)28-23-6-4-3-5-18(23)13-14-30(27)28/h3-14,17,21-22,31-32H,15-16H2,1-2H3,(H,33,34)/b12-11+
• InChIKey: UTHFMYXZBBXZGC-VAWYXSNFSA-N
• XLogP: 5.62
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 23047409) is (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3ccn12.

What is the InChIKey of (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is UTHFMYXZBBXZGC-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-17(2)27-24(12-11-21(31)15-22(32)16-25(33)34)26(19-7-9-20(29)10-8-19)28-23-6-4-3-5-18(23)13-14-30(27)28/h3-14,17,21-22,31-32H,15-16H2,1-2H3,(H,33,34)/b12-11+.

What are the key properties of (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

(E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 461.53 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 23047409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).