7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one

C35H43N3O3 — CID 18998129

About 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one

7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 18998129) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
• PubChem CID: 18998129
• Molecular Formula: C35H43N3O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.33
• IUPAC Name: 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
• SMILES: CCCCCCCCn1c(CC)c(C2(c3ccc(N(C)C)cc3OCC)OC(=O)c3cccnc32)c2ccccc21
• InChI: InChI=1S/C35H43N3O3/c1-6-9-10-11-12-15-23-38-29(7-2)32(26-17-13-14-19-30(26)38)35(33-27(34(39)41-35)18-16-22-36-33)28-21-20-25(37(4)5)24-31(28)40-8-3/h13-14,16-22,24H,6-12,15,23H2,1-5H3
• InChIKey: WTESCYSOCPYEDB-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one?

The IUPAC name of 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 18998129) is 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one.

What is the SMILES notation for 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one?

The canonical SMILES for 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one is CCCCCCCCn1c(CC)c(C2(c3ccc(N(C)C)cc3OCC)OC(=O)c3cccnc32)c2ccccc21.

What is the InChIKey of 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one?

The InChIKey is WTESCYSOCPYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-6-9-10-11-12-15-23-38-29(7-2)32(26-17-13-14-19-30(26)38)35(33-27(34(39)41-35)18-16-22-36-33)28-21-20-25(37(4)5)24-31(28)40-8-3/h13-14,16-22,24H,6-12,15,23H2,1-5H3.

What are the key properties of 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one?

7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 553.75 g/mol, XLogP of 7.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 18998129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).