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

C31H29N3O3 — CID 90743454

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

3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 90743454) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• PubChem CID: 90743454
• Molecular Formula: C31H29N3O3
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.22
• IUPAC Name: 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• SMILES: O=C(O)CC(c1ccc2ccccc2c1)n1ccc2cc(OCCc3ccc4c(n3)CCCN4)ccc21
• InChI: InChI=1S/C31H29N3O3/c35-31(36)20-30(23-8-7-21-4-1-2-5-22(21)18-23)34-16-13-24-19-26(10-12-29(24)34)37-17-14-25-9-11-27-28(33-25)6-3-15-32-27/h1-2,4-5,7-13,16,18-19,30,32H,3,6,14-15,17,20H2,(H,35,36)
• InChIKey: HXEPKNCXJLMUMQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 90743454) is 3-naphthalen-2-yl-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-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?

The canonical SMILES for 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is O=C(O)CC(c1ccc2ccccc2c1)n1ccc2cc(OCCc3ccc4c(n3)CCCN4)ccc21.

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

The InChIKey is HXEPKNCXJLMUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c35-31(36)20-30(23-8-7-21-4-1-2-5-22(21)18-23)34-16-13-24-19-26(10-12-29(24)34)37-17-14-25-9-11-27-28(33-25)6-3-15-32-27/h1-2,4-5,7-13,16,18-19,30,32H,3,6,14-15,17,20H2,(H,35,36).

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

3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 90743454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).