(2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C26H27ClN4O7S2 — CID 67043730

About (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67043730) has the molecular formula C26H27ClN4O7S2 and a molecular weight of 607.11 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 67043730
• Molecular Formula: C26H27ClN4O7S2
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.10
• IUPAC Name: (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(C2(N3C[C@H](O)C[C@H]3C(=O)N(C)C)C(=O)N(S(=O)(=O)c3cccs3)c3ccc(Cl)cc32)c(OC)n1
• InChI: InChI=1S/C26H27ClN4O7S2/c1-29(2)24(33)20-13-16(32)14-30(20)26(17-8-10-21(37-3)28-23(17)38-4)18-12-15(27)7-9-19(18)31(25(26)34)40(35,36)22-6-5-11-39-22/h5-12,16,20,32H,13-14H2,1-4H3/t16-,20+,26?/m1/s1
• InChIKey: NNLXIFYJNKNLGH-LWHCCJILSA-N
• XLogP: 2.32
• 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	607.11
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 67043730) is (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(C2(N3C[C@H](O)C[C@H]3C(=O)N(C)C)C(=O)N(S(=O)(=O)c3cccs3)c3ccc(Cl)cc32)c(OC)n1.

What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is NNLXIFYJNKNLGH-LWHCCJILSA-N. The full InChI is InChI=1S/C26H27ClN4O7S2/c1-29(2)24(33)20-13-16(32)14-30(20)26(17-8-10-21(37-3)28-23(17)38-4)18-12-15(27)7-9-19(18)31(25(26)34)40(35,36)22-6-5-11-39-22/h5-12,16,20,32H,13-14H2,1-4H3/t16-,20+,26?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 607.11 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-(2,6-dimethoxy-3-pyridinyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67043730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).