N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide

C41H47N3O3 — CID 122374457

About N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide

N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide (PubChem CID 122374457) has the molecular formula C41H47N3O3 and a molecular weight of 629.84 g/mol. Its IUPAC name is N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide.

Molecular Properties

• Compound Name: N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide
• PubChem CID: 122374457
• Molecular Formula: C41H47N3O3
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.36
• IUPAC Name: N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide
• SMILES: C=CCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)OC2(c1c(C)n(CC)c2ccccc12)c1c(C)n(CC)c2ccccc12
• InChI: InChI=1S/C41H47N3O3/c1-6-9-10-11-12-13-14-15-24-37(45)42-30-25-26-34-33(27-30)40(46)47-41(34,38-28(4)43(7-2)35-22-18-16-20-31(35)38)39-29(5)44(8-3)36-23-19-17-21-32(36)39/h6,16-23,25-27H,1,7-15,24H2,2-5H3,(H,42,45)
• InChIKey: STAQFVHJZYJLIT-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide?

The IUPAC name of N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide (CID 122374457) is N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide.

What is the SMILES notation for N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide?

The canonical SMILES for N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide is C=CCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)OC2(c1c(C)n(CC)c2ccccc12)c1c(C)n(CC)c2ccccc12.

What is the InChIKey of N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide?

The InChIKey is STAQFVHJZYJLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O3/c1-6-9-10-11-12-13-14-15-24-37(45)42-30-25-26-34-33(27-30)40(46)47-41(34,38-28(4)43(7-2)35-22-18-16-20-31(35)38)39-29(5)44(8-3)36-23-19-17-21-32(36)39/h6,16-23,25-27H,1,7-15,24H2,2-5H3,(H,42,45).

What are the key properties of N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide?

N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide has a molecular weight of 629.84 g/mol, XLogP of 9.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-bis(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-yl]undec-10-enamide is sourced from PubChem (CID 122374457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).