3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one

C35H43N3O3 — CID 139669632

About 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one

3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one (PubChem CID 139669632) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one
• PubChem CID: 139669632
• Molecular Formula: C35H43N3O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.33
• IUPAC Name: 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one
• SMILES: CCCCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OCCCC)OC(=O)c3ccncc32)c2ccccc21
• InChI: InChI=1S/C35H43N3O3/c1-6-10-14-21-38-25(5)33(28-15-12-13-16-31(28)38)35(30-24-36-20-19-27(30)34(39)41-35)29-18-17-26(37(8-3)9-4)23-32(29)40-22-11-7-2/h12-13,15-20,23-24H,6-11,14,21-22H2,1-5H3
• InChIKey: PKEILXCMAPTRCY-UHFFFAOYSA-N
• XLogP: 8.02
• 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	8.02
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 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one?

The IUPAC name of 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one (CID 139669632) is 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one.

What is the SMILES notation for 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one?

The canonical SMILES for 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one is CCCCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OCCCC)OC(=O)c3ccncc32)c2ccccc21.

What is the InChIKey of 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one?

The InChIKey is PKEILXCMAPTRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-6-10-14-21-38-25(5)33(28-15-12-13-16-31(28)38)35(30-24-36-20-19-27(30)34(39)41-35)29-18-17-26(37(8-3)9-4)23-32(29)40-22-11-7-2/h12-13,15-20,23-24H,6-11,14,21-22H2,1-5H3.

What are the key properties of 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one?

3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one has a molecular weight of 553.75 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one is sourced from PubChem (CID 139669632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).