5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

C27H29N3O5S — CID 71063624

About 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 71063624) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

• Compound Name: 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
• PubChem CID: 71063624
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
• SMILES: CC(O)Nc1ccc(-c2cc3c(c(S(=O)(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCC3)cc1
• InChI: InChI=1S/C27H29N3O5S/c1-17(32)29-22-8-6-18(7-9-22)20-12-19-10-11-35-27(19)26(14-20)36(33,34)30-23(16-31)13-21-15-28-25-5-3-2-4-24(21)25/h2-9,12,14-15,17,23,28-32H,10-11,13,16H2,1H3/t17?,23-/m1/s1
• InChIKey: VXBZOGKYTIGLCN-IRCUZVAFSA-N
• XLogP: 3.40
• TPSA: 123.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

The IUPAC name of 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 71063624) is 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.

What is the SMILES notation for 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

The canonical SMILES for 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is CC(O)Nc1ccc(-c2cc3c(c(S(=O)(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCC3)cc1.

What is the InChIKey of 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

The InChIKey is VXBZOGKYTIGLCN-IRCUZVAFSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-17(32)29-22-8-6-18(7-9-22)20-12-19-10-11-35-27(19)26(14-20)36(33,34)30-23(16-31)13-21-15-28-25-5-3-2-4-24(21)25/h2-9,12,14-15,17,23,28-32H,10-11,13,16H2,1H3/t17?,23-/m1/s1.

What are the key properties of 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 507.61 g/mol, XLogP of 3.40, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 71063624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).