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

C37H47N3O3 — CID 18998081

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

7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 18998081) has the molecular formula C37H47N3O3 and a molecular weight of 581.80 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
• PubChem CID: 18998081
• Molecular Formula: C37H47N3O3
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.36
• IUPAC Name: 7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
• SMILES: CCCCCCCCn1c(CC)c(C2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3cccnc32)c2ccccc21
• InChI: InChI=1S/C37H47N3O3/c1-6-11-12-13-14-17-25-40-31(7-2)34(28-19-15-16-21-32(28)40)37(35-29(36(41)43-37)20-18-24-38-35)30-23-22-27(39(8-3)9-4)26-33(30)42-10-5/h15-16,18-24,26H,6-14,17,25H2,1-5H3
• InChIKey: KHMOBICTIZEBRC-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	8.67
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-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one?

The IUPAC name of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 18998081) is 7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one.

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

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

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

The InChIKey is KHMOBICTIZEBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O3/c1-6-11-12-13-14-17-25-40-31(7-2)34(28-19-15-16-21-32(28)40)37(35-29(36(41)43-37)20-18-24-38-35)30-23-22-27(39(8-3)9-4)26-33(30)42-10-5/h15-16,18-24,26H,6-14,17,25H2,1-5H3.

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

7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 581.80 g/mol, XLogP of 8.67, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 18998081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).