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

C₃₄H₃₉ClFN₅O₅S — CID 158711758

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

(2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 158711758) has the molecular formula C₃₄H₃₉ClFN₅O₅S and a molecular weight of 684.23 g/mol. Its IUPAC name is (2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 158711758
• Molecular Formula: C₃₄H₃₉ClFN₅O₅S
• Molecular Weight: 684.23 g/mol
• Exact Mass: 683.23
• IUPAC Name: (2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1cc(CN2CCN(C)CC2)ccc1C1(N2CCC[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H39ClFN5O5S/c1-37(2)32(42)30-6-5-15-40(30)34(27-13-7-23(20-31(27)46-4)22-39-18-16-38(3)17-19-39)28-21-24(35)8-14-29(28)41(33(34)43)47(44,45)26-11-9-25(36)10-12-26/h7-14,20-21,30H,5-6,15-19,22H2,1-4H3/t30-,34?/m0/s1
• InChIKey: IIUSUECIPMNFLT-LUWJBUJKSA-N
• XLogP: 3.77
• TPSA: 93.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.23
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 158711758) is (2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1cc(CN2CCN(C)CC2)ccc1C1(N2CCC[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc21.

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

The InChIKey is IIUSUECIPMNFLT-LUWJBUJKSA-N. The full InChI is InChI=1S/C34H39ClFN5O5S/c1-37(2)32(42)30-6-5-15-40(30)34(27-13-7-23(20-31(27)46-4)22-39-18-16-38(3)17-19-39)28-21-24(35)8-14-29(28)41(33(34)43)47(44,45)26-11-9-25(36)10-12-26/h7-14,20-21,30H,5-6,15-19,22H2,1-4H3/t30-,34?/m0/s1.

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

(2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 684.23 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-chloro-1-(4-fluorophenyl)sulfonyl-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158711758 — identifiers, structure, computed properties (public domain)

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