ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate

C30H33N3O4 — CID 91538242

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

ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate (PubChem CID 91538242) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate
• PubChem CID: 91538242
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate
• SMILES: CCOC(=O)CC(c1cccc(OC)c1)n1ccc2cc(OCCc3ccc4c(n3)CCCN4)ccc21
• InChI: InChI=1S/C30H33N3O4/c1-3-36-30(34)20-29(21-6-4-7-24(18-21)35-2)33-16-13-22-19-25(10-12-28(22)33)37-17-14-23-9-11-26-27(32-23)8-5-15-31-26/h4,6-7,9-13,16,18-19,29,31H,3,5,8,14-15,17,20H2,1-2H3
• InChIKey: BXGUOVKDCCHBPN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate (CID 91538242) is ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate.

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

The canonical SMILES for ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate is CCOC(=O)CC(c1cccc(OC)c1)n1ccc2cc(OCCc3ccc4c(n3)CCCN4)ccc21.

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

The InChIKey is BXGUOVKDCCHBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-3-36-30(34)20-29(21-6-4-7-24(18-21)35-2)33-16-13-22-19-25(10-12-28(22)33)37-17-14-23-9-11-26-27(32-23)8-5-15-31-26/h4,6-7,9-13,16,18-19,29,31H,3,5,8,14-15,17,20H2,1-2H3.

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

ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate has a molecular weight of 499.61 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate is sourced from PubChem (CID 91538242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).