1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C33H36ClFN4O6S — CID 140538246

About 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 140538246) has the molecular formula C33H36ClFN4O6S and a molecular weight of 671.19 g/mol. Its IUPAC name is 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 140538246
• Molecular Formula: C33H36ClFN4O6S
• Molecular Weight: 671.19 g/mol
• Exact Mass: 670.20
• IUPAC Name: 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1cc(CN2CCOCC2)ccc1[C@]1(N2CCCC2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C33H36ClFN4O6S/c1-36(2)31(40)29-5-4-14-38(29)33(26-12-6-22(19-30(26)44-3)21-37-15-17-45-18-16-37)27-20-23(34)7-13-28(27)39(32(33)41)46(42,43)25-10-8-24(35)9-11-25/h6-13,19-20,29H,4-5,14-18,21H2,1-3H3/t29?,33-/m1/s1
• InChIKey: WSOGWYCRYFZKEW-FYEOKJGGSA-N
• XLogP: 3.85
• TPSA: 99.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.19
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 140538246) is 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1cc(CN2CCOCC2)ccc1[C@]1(N2CCCC2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc21.

What is the InChIKey of 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is WSOGWYCRYFZKEW-FYEOKJGGSA-N. The full InChI is InChI=1S/C33H36ClFN4O6S/c1-36(2)31(40)29-5-4-14-38(29)33(26-12-6-22(19-30(26)44-3)21-37-15-17-45-18-16-37)27-20-23(34)7-13-28(27)39(32(33)41)46(42,43)25-10-8-24(35)9-11-25/h6-13,19-20,29H,4-5,14-18,21H2,1-3H3/t29?,33-/m1/s1.

What are the key properties of 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?

1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 671.19 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140538246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).