[3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium

C39H49N4O5+ — CID 20869995

About [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium

[3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 20869995) has the molecular formula C39H49N4O5+ and a molecular weight of 653.84 g/mol. Its IUPAC name is [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 20869995
• Molecular Formula: C39H49N4O5+
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.37
• IUPAC Name: [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1C(=O)Cc2ccccc21)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C39H48N4O5/c1-5-6-18-41(31-12-9-10-27(21-31)26-43(2,3)4)37(45)25-40-24-32(28-14-15-35-30(22-28)17-20-48-35)38(39(46)47)34(40)16-19-42-33-13-8-7-11-29(33)23-36(42)44/h7-15,21-22,32,34,38H,5-6,16-20,23-26H2,1-4H3/p+1
• InChIKey: MODOXXLHAWTRIT-UHFFFAOYSA-O
• XLogP: 5.11
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 20869995) is [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1C(=O)Cc2ccccc21)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The InChIKey is MODOXXLHAWTRIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H48N4O5/c1-5-6-18-41(31-12-9-10-27(21-31)26-43(2,3)4)37(45)25-40-24-32(28-14-15-35-30(22-28)17-20-48-35)38(39(46)47)34(40)16-19-42-33-13-8-7-11-29(33)23-36(42)44/h7-15,21-22,32,34,38H,5-6,16-20,23-26H2,1-4H3/p+1.

What are the key properties of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

[3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 653.84 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 20869995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).