(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

IUPAC(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
SMILESCOc1cc(CN2CCN(C)CC2)ccc1C1(N2CCC[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc21
InChIInChI=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
InChIKeyIIUSUECIPMNFLT-LUWJBUJKSA-N
MW684.23 g/mol
LogP3.77
Rot. Bonds8

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 CID158711758
Molecular FormulaC34H39ClFN5O5S
Molecular Weight684.23 g/mol
Exact Mass683.23
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
SMILESCOc1cc(CN2CCN(C)CC2)ccc1C1(N2CCC[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc21
InChIInChI=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
InChIKeyIIUSUECIPMNFLT-LUWJBUJKSA-N
XLogP3.77
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(2S)-1-[3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 67043069
1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 140538273
(2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 54581530
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 11852125
1-[(3S)-5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 140538253
(3R)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 54580518
5-chloro-1-(4-ethylphenyl)sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67445216
1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67446654
5-chloro-3-[(2S,4R)-4-hydroxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonylindol-2-one
CID 67444325
5-chloro-1-[4-(difluoromethoxy)phenyl]sulfonyl-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
CID 67444468
1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-6-methylphenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 22560890

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).