(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C33H31ClN4O7S — CID 67044499

About (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67044499) has the molecular formula C33H31ClN4O7S and a molecular weight of 663.15 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 67044499
• Molecular Formula: C33H31ClN4O7S
• Molecular Weight: 663.15 g/mol
• Exact Mass: 662.16
• IUPAC Name: (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C33H31ClN4O7S/c1-36(2)31(40)28-18-22(39)20-37(28)33(25-11-7-8-12-29(25)44-3)26-17-21(34)13-15-27(26)38(32(33)41)46(42,43)24-14-16-30(35-19-24)45-23-9-5-4-6-10-23/h4-17,19,22,28,39H,18,20H2,1-3H3/t22-,28+,33?/m1/s1
• InChIKey: YGPWLZTZUCAIKU-BUPGSRJFSA-N
• XLogP: 4.04
• TPSA: 129.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.15
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 67044499) is (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccccc1C1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(Cl)cc21.

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

The InChIKey is YGPWLZTZUCAIKU-BUPGSRJFSA-N. The full InChI is InChI=1S/C33H31ClN4O7S/c1-36(2)31(40)28-18-22(39)20-37(28)33(25-11-7-8-12-29(25)44-3)26-17-21(34)13-15-27(26)38(32(33)41)46(42,43)24-14-16-30(35-19-24)45-23-9-5-4-6-10-23/h4-17,19,22,28,39H,18,20H2,1-3H3/t22-,28+,33?/m1/s1.

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

(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 663.15 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67044499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).