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

C31H28N2O4S — CID 25017846

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 25017846) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
• PubChem CID: 25017846
• Molecular Formula: C31H28N2O4S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
• SMILES: O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccccc2-c2ccccc2)cc2c1OCC2
• InChI: InChI=1S/C31H28N2O4S/c34-20-25(17-24-19-32-29-13-7-6-12-28(24)29)33-38(35,36)30-18-23(16-22-14-15-37-31(22)30)27-11-5-4-10-26(27)21-8-2-1-3-9-21/h1-13,16,18-19,25,32-34H,14-15,17,20H2/t25-/m1/s1
• InChIKey: UIXYCXYCWCLOQL-RUZDIDTESA-N
• XLogP: 5.32
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 25017846) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.

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

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccccc2-c2ccccc2)cc2c1OCC2.

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

The InChIKey is UIXYCXYCWCLOQL-RUZDIDTESA-N. The full InChI is InChI=1S/C31H28N2O4S/c34-20-25(17-24-19-32-29-13-7-6-12-28(24)29)33-38(35,36)30-18-23(16-22-14-15-37-31(22)30)27-11-5-4-10-26(27)21-8-2-1-3-9-21/h1-13,16,18-19,25,32-34H,14-15,17,20H2/t25-/m1/s1.

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 524.64 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 25017846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).