dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate

C27H27ClN4O7S — CID 87879081

About dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate

dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 87879081) has the molecular formula C27H27ClN4O7S and a molecular weight of 587.05 g/mol. Its IUPAC name is dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 87879081
• Molecular Formula: C27H27ClN4O7S
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.13
• IUPAC Name: dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)ON(C)C)C(=O)N(S(=O)(=O)c2ccccn2)c2ccc(Cl)cc21
• InChI: InChI=1S/C27H27ClN4O7S/c1-30(2)39-25(34)22-15-18(33)16-31(22)27(19-8-4-5-9-23(19)38-3)20-14-17(28)11-12-21(20)32(26(27)35)40(36,37)24-10-6-7-13-29-24/h4-14,18,22,33H,15-16H2,1-3H3/t18-,22+,27?/m1/s1
• InChIKey: XTJGLGVRWVLZLX-MUPKGOSDSA-N
• XLogP: 2.18
• TPSA: 129.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate (CID 87879081) is dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate is COc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)ON(C)C)C(=O)N(S(=O)(=O)c2ccccn2)c2ccc(Cl)cc21.

What is the InChIKey of dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is XTJGLGVRWVLZLX-MUPKGOSDSA-N. The full InChI is InChI=1S/C27H27ClN4O7S/c1-30(2)39-25(34)22-15-18(33)16-31(22)27(19-8-4-5-9-23(19)38-3)20-14-17(28)11-12-21(20)32(26(27)35)40(36,37)24-10-6-7-13-29-24/h4-14,18,22,33H,15-16H2,1-3H3/t18-,22+,27?/m1/s1.

What are the key properties of dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate?

dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 587.05 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylamino (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-pyridin-2-ylsulfonylindol-3-yl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 87879081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).