[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C30H26N2O6S — CID 98413074

About [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 98413074) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 98413074
• Molecular Formula: C30H26N2O6S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.15
• IUPAC Name: [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2)c1
• InChI: InChI=1S/C30H26N2O6S/c1-37-25-14-8-13-24(20-25)31-29(33)28(22-10-3-2-4-11-22)38-30(34)23-12-7-15-26(19-23)39(35,36)32-18-17-21-9-5-6-16-27(21)32/h2-16,19-20,28H,17-18H2,1H3,(H,31,33)/t28-/m1/s1
• InChIKey: APCWFXSDPSDRJI-MUUNZHRXSA-N
• XLogP: 4.98
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 98413074) is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

What is the SMILES notation for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The canonical SMILES for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2)c1.

What is the InChIKey of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The InChIKey is APCWFXSDPSDRJI-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-37-25-14-8-13-24(20-25)31-29(33)28(22-10-3-2-4-11-22)38-30(34)23-12-7-15-26(19-23)39(35,36)32-18-17-21-9-5-6-16-27(21)32/h2-16,19-20,28H,17-18H2,1H3,(H,31,33)/t28-/m1/s1.

What are the key properties of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 542.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 98413074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).