3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid

C27H28N4O5S — CID 10208212

About 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid

3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10208212) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• PubChem CID: 10208212
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• SMILES: CS(=O)(=O)c1cncc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1
• InChI: InChI=1S/C27H28N4O5S/c1-37(34,35)23-14-20(16-28-17-23)25(15-26(32)33)31-11-8-19-13-22(6-7-24(19)31)36-12-9-21-5-4-18-3-2-10-29-27(18)30-21/h4-8,11,13-14,16-17,25H,2-3,9-10,12,15H2,1H3,(H,29,30)(H,32,33)
• InChIKey: XRFHJLOFJUFLJB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

The IUPAC name of 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10208212) is 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

What is the SMILES notation for 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

The canonical SMILES for 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is CS(=O)(=O)c1cncc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1.

What is the InChIKey of 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

The InChIKey is XRFHJLOFJUFLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-37(34,35)23-14-20(16-28-17-23)25(15-26(32)33)31-11-8-19-13-22(6-7-24(19)31)36-12-9-21-5-4-18-3-2-10-29-27(18)30-21/h4-8,11,13-14,16-17,25H,2-3,9-10,12,15H2,1H3,(H,29,30)(H,32,33).

What are the key properties of 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 520.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10208212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).