4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C31H38N2O7 — CID 3363592

About 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3363592) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 3363592
• Molecular Formula: C31H38N2O7
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCOC1OC(C(=O)NCc2ccccc2)=CC(c2cn(C(C)=O)c3ccccc23)C1CCOCCOCCO
• InChI: InChI=1S/C31H38N2O7/c1-3-39-31-25(13-15-37-17-18-38-16-14-34)26(27-21-33(22(2)35)28-12-8-7-11-24(27)28)19-29(40-31)30(36)32-20-23-9-5-4-6-10-23/h4-12,19,21,25-26,31,34H,3,13-18,20H2,1-2H3,(H,32,36)
• InChIKey: YECBMVCNYUBKDW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 108.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 3363592) is 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCOC1OC(C(=O)NCc2ccccc2)=CC(c2cn(C(C)=O)c3ccccc23)C1CCOCCOCCO.

What is the InChIKey of 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is YECBMVCNYUBKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-3-39-31-25(13-15-37-17-18-38-16-14-34)26(27-21-33(22(2)35)28-12-8-7-11-24(27)28)19-29(40-31)30(36)32-20-23-9-5-4-6-10-23/h4-12,19,21,25-26,31,34H,3,13-18,20H2,1-2H3,(H,32,36).

What are the key properties of 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?

4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 4.01, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-acetylindol-3-yl)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3363592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).