ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate

C28H28N4O3 — CID 66821149

About ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate

ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate (PubChem CID 66821149) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate
• PubChem CID: 66821149
• Molecular Formula: C28H28N4O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate
• SMILES: CCOC(=O)C=C(c1ccccn1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
• InChI: InChI=1S/C28H28N4O3/c1-2-34-27(33)19-26(24-7-3-4-14-29-24)32-16-12-21-18-23(10-11-25(21)32)35-17-13-22-9-8-20-6-5-15-30-28(20)31-22/h3-4,7-12,14,16,18-19H,2,5-6,13,15,17H2,1H3,(H,30,31)
• InChIKey: DFTPOMSLQSIXJM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate?

The IUPAC name of ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate (CID 66821149) is ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate.

What is the SMILES notation for ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate?

The canonical SMILES for ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate is CCOC(=O)C=C(c1ccccn1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.

What is the InChIKey of ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate?

The InChIKey is DFTPOMSLQSIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-2-34-27(33)19-26(24-7-3-4-14-29-24)32-16-12-21-18-23(10-11-25(21)32)35-17-13-22-9-8-20-6-5-15-30-28(20)31-22/h3-4,7-12,14,16,18-19H,2,5-6,13,15,17H2,1H3,(H,30,31).

What are the key properties of ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate?

ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate has a molecular weight of 468.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-pyridin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]prop-2-enoate is sourced from PubChem (CID 66821149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).