(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

C35H43N5O6S — CID 67043069

IUPAC(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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3ccccc32)cc1
InChIInChI=1S/C35H43N5O6S/c1-36(2)33(41)31-11-8-18-39(31)35(29-17-12-25(23-32(29)46-5)24-38-21-19-37(3)20-22-38)28-9-6-7-10-30(28)40(34(35)42)47(43,44)27-15-13-26(45-4)14-16-27/h6-7,9-10,12-17,23,31H,8,11,18-22,24H2,1-5H3/t31-,35?/m0/s1
InChIKeyHOOGEIDMCOZHLD-MWGAKABSSA-N
MW661.83 g/mol
LogP2.98
Rot. Bonds9

About (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

(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 (PubChem CID 67043069) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67043069
Molecular FormulaC35H43N5O6S
Molecular Weight661.83 g/mol
Exact Mass661.29
IUPAC Name(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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3ccccc32)cc1
InChIInChI=1S/C35H43N5O6S/c1-36(2)33(41)31-11-8-18-39(31)35(29-17-12-25(23-32(29)46-5)24-38-21-19-37(3)20-22-38)28-9-6-7-10-30(28)40(34(35)42)47(43,44)27-15-13-26(45-4)14-16-27/h6-7,9-10,12-17,23,31H,8,11,18-22,24H2,1-5H3/t31-,35?/m0/s1
InChIKeyHOOGEIDMCOZHLD-MWGAKABSSA-N
XLogP2.98
TPSA102.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.83
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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
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
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
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-[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
(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
[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
CID 69466326
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
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-6-methyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 10211559
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)sulfonyl-2-oxoindole-5-carbonitrile
CID 67445859
1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
CID 67444764

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3ccccc32)cc1.
What is the InChIKey of (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?
The InChIKey is HOOGEIDMCOZHLD-MWGAKABSSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-36(2)33(41)31-11-8-18-39(31)35(29-17-12-25(23-32(29)46-5)24-38-21-19-37(3)20-22-38)28-9-6-7-10-30(28)40(34(35)42)47(43,44)27-15-13-26(45-4)14-16-27/h6-7,9-10,12-17,23,31H,8,11,18-22,24H2,1-5H3/t31-,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 661.83 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67043069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).