N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide

C25H29N5O5S — CID 69454007

About N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide

N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 69454007) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 69454007
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: NS(=O)(=O)NCCCCC(NC(=O)c1cc2ccccc2o1)C(=O)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C25H29N5O5S/c26-36(33,34)29-13-6-5-10-21(30-25(32)23-15-17-7-1-4-11-22(17)35-23)24(31)27-14-12-18-16-28-20-9-3-2-8-19(18)20/h1-4,7-9,11,15-16,21,28-29H,5-6,10,12-14H2,(H,27,31)(H,30,32)(H2,26,33,34)
• InChIKey: SDKUEUIZDRPQPY-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 159.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide (CID 69454007) is N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide is NS(=O)(=O)NCCCCC(NC(=O)c1cc2ccccc2o1)C(=O)NCCc1c[nH]c2ccccc12.

What is the InChIKey of N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is SDKUEUIZDRPQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c26-36(33,34)29-13-6-5-10-21(30-25(32)23-15-17-7-1-4-11-22(17)35-23)24(31)27-14-12-18-16-28-20-9-3-2-8-19(18)20/h1-4,7-9,11,15-16,21,28-29H,5-6,10,12-14H2,(H,27,31)(H,30,32)(H2,26,33,34).

What are the key properties of N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide?

N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 2.33, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69454007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).