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

C35H42ClN5O6S — CID 54586392

IUPAC(2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C35H42ClN5O6S/c1-37(2)33(42)31-7-6-16-40(31)35(28-14-8-24(21-32(28)47-5)23-39-19-17-38(3)18-20-39)29-22-25(36)9-15-30(29)41(34(35)43)48(44,45)27-12-10-26(46-4)11-13-27/h8-15,21-22,31H,6-7,16-20,23H2,1-5H3/t31-,35-/m0/s1
InChIKeyUGAUVYQFLMYIQP-ZJJOJAIXSA-N
MW696.27 g/mol
LogP3.64
Rot. Bonds9

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

(2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 54586392) has the molecular formula C35H42ClN5O6S and a molecular weight of 696.27 g/mol. Its IUPAC name is (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID54586392
Molecular FormulaC35H42ClN5O6S
Molecular Weight696.27 g/mol
Exact Mass695.25
IUPAC Name(2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C35H42ClN5O6S/c1-37(2)33(42)31-7-6-16-40(31)35(28-14-8-24(21-32(28)47-5)23-39-19-17-38(3)18-20-39)29-22-25(36)9-15-30(29)41(34(35)43)48(44,45)27-12-10-26(46-4)11-13-27/h8-15,21-22,31H,6-7,16-20,23H2,1-5H3/t31-,35-/m0/s1
InChIKeyUGAUVYQFLMYIQP-ZJJOJAIXSA-N
XLogP3.64
TPSA102.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 54586392) is (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is UGAUVYQFLMYIQP-ZJJOJAIXSA-N. The full InChI is InChI=1S/C35H42ClN5O6S/c1-37(2)33(42)31-7-6-16-40(31)35(28-14-8-24(21-32(28)47-5)23-39-19-17-38(3)18-20-39)29-22-25(36)9-15-30(29)41(34(35)43)48(44,45)27-12-10-26(46-4)11-13-27/h8-15,21-22,31H,6-7,16-20,23H2,1-5H3/t31-,35-/m0/s1.
What are the key properties of (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 696.27 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-5-chloro-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54586392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).