2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C30H29FN2O4 — CID 71612599

About 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71612599) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
• PubChem CID: 71612599
• Molecular Formula: C30H29FN2O4
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
• SMILES: COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cn(C)c3ccccc13)CC2
• InChI: InChI=1S/C30H29FN2O4/c1-32-17-20(21-5-3-4-6-27(21)32)8-12-29(34)33-14-13-23-25(18-33)22(9-10-26(23)31)24-15-19(16-30(35)36)7-11-28(24)37-2/h3-7,9-11,15,17H,8,12-14,16,18H2,1-2H3,(H,35,36)
• InChIKey: AYTMDEPEKVYTBI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

The IUPAC name of 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71612599) is 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

What is the SMILES notation for 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cn(C)c3ccccc13)CC2.

What is the InChIKey of 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

The InChIKey is AYTMDEPEKVYTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-32-17-20(21-5-3-4-6-27(21)32)8-12-29(34)33-14-13-23-25(18-33)22(9-10-26(23)31)24-15-19(16-30(35)36)7-11-28(24)37-2/h3-7,9-11,15,17H,8,12-14,16,18H2,1-2H3,(H,35,36).

What are the key properties of 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?

2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71612599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).