3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid

C28H26N4O3 — CID 91502625

About 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid

3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 91502625) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• PubChem CID: 91502625
• Molecular Formula: C28H26N4O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.20
• IUPAC Name: 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• SMILES: N#Cc1ccc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)CCCN5)ccc32)cc1
• InChI: InChI=1S/C28H26N4O3/c29-18-19-3-5-20(6-4-19)27(17-28(33)34)32-14-11-21-16-23(8-10-26(21)32)35-15-12-22-7-9-24-25(31-22)2-1-13-30-24/h3-11,14,16,27,30H,1-2,12-13,15,17H2,(H,33,34)
• InChIKey: ODJXMDKLZRZYJI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

The IUPAC name of 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 91502625) is 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

What is the SMILES notation for 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

The canonical SMILES for 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is N#Cc1ccc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)CCCN5)ccc32)cc1.

What is the InChIKey of 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

The InChIKey is ODJXMDKLZRZYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-18-19-3-5-20(6-4-19)27(17-28(33)34)32-14-11-21-16-23(8-10-26(21)32)35-15-12-22-7-9-24-25(31-22)2-1-13-30-24/h3-11,14,16,27,30H,1-2,12-13,15,17H2,(H,33,34).

What are the key properties of 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 466.54 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 91502625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).