About 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 159257695) has the molecular formula C103H108Br3Cl2FN14O9S3
and a molecular weight of 2111.90 g/mol. Its IUPAC name is 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
Frequently Asked Questions
What is the IUPAC name of 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 159257695) is 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(C(CN(C)C)c3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(F)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCC(O)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is KWCMBGTVHMPNOC-OYDMXIDPSA-N. The full InChI is InChI=1S/C37H42BrClN6O3S.C34H35BrFN5O3S.C32H31BrClN3O3S/c1-5-40-36(48)44-18-16-43(17-19-44)35(47)37(49-28-13-6-24(2)7-14-28)21-33(46)45(32(23-42(3)4)25-8-10-26(38)11-9-25)34(37)30-22-41-31-20-27(39)12-15-29(30)31;1-3-37-33(44)40-16-14-39(15-17-40)32(43)34(45-26-11-4-22(2)5-12-26)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-38-29-18-25(36)10-13-27(28)29;1-20-2-9-25(10-3-20)41-32(31(40)36-14-12-24(38)13-15-36)17-29(39)37(19-21-4-6-22(33)7-5-21)30(32)27-18-35-28-16-23(34)8-11-26(27)28/h6-15,20,22,32,34,41H,5,16-19,21,23H2,1-4H3,(H,40,48);4-13,18,20,31,38H,3,14-17,19,21H2,1-2H3,(H,37,44);2-11,16,18,24,30,35,38H,12-15,17,19H2,1H3/t32?,34-,37-;31-,34-;30-,32-/m000/s1.
What are the key properties of 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 2111.90 g/mol, XLogP of 20.01, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-1-[1-(4-bromophenyl)-2-(dimethylamino)ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 159257695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).