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

C28H28FNO4 — CID 57311584

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

7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57311584) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 57311584
• Molecular Formula: C28H28FNO4
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.20
• IUPAC Name: 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)n2ccc3ccccc3c12
• InChI: InChI=1S/C28H28FNO4/c1-17(2)26-24(12-11-21(31)15-22(32)16-25(33)34)27(19-7-9-20(29)10-8-19)30-14-13-18-5-3-4-6-23(18)28(26)30/h3-14,17,21-22,31-32H,15-16H2,1-2H3,(H,33,34)
• InChIKey: IIPLYWWXIPKBAJ-UHFFFAOYSA-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 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 57311584) is 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid.

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

The canonical SMILES for 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)n2ccc3ccccc3c12.

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

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

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

7-[3-(4-fluorophenyl)-1-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 7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57311584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).