(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one

C192H189Br6Cl6N23O15S6 — CID 158926258

IUPAC(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one
SMILESCCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.COCCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCNC(=O)C3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCNCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H36BrClN4O3S.C33H34BrClN4O2S.C32H32BrClN4O2S.C31H28BrClN4O3S.C31H30BrClN4O2S.C31H29BrClN3O3S/c1-23-3-10-27(11-4-23)44-34(33(42)39-15-13-38(14-16-39)17-18-43-2)20-31(41)40(22-24-5-7-25(35)8-6-24)32(34)29-21-37-30-19-26(36)9-12-28(29)30;1-3-37-14-16-38(17-15-37)32(41)33(42-26-11-4-22(2)5-12-26)19-30(40)39(21-23-6-8-24(34)9-7-23)31(33)28-20-36-29-18-25(35)10-13-27(28)29;1-21-3-10-25(11-4-21)41-32(31(40)37-15-13-36(2)14-16-37)18-29(39)38(20-22-5-7-23(33)8-6-22)30(32)27-19-35-28-17-24(34)9-12-26(27)28;1-19-2-9-23(10-3-19)41-31(30(40)36-13-12-34-27(38)18-36)15-28(39)37(17-20-4-6-21(32)7-5-20)29(31)25-16-35-26-14-22(33)8-11-24(25)26;1-20-2-9-24(10-3-20)40-31(30(39)36-14-12-34-13-15-36)17-28(38)37(19-21-4-6-22(32)7-5-21)29(31)26-18-35-27-16-23(33)8-11-25(26)27;1-20-2-9-24(10-3-20)40-31(30(38)35-12-14-39-15-13-35)17-28(37)36(19-21-4-6-22(32)7-5-21)29(31)26-18-34-27-16-23(33)8-11-25(26)27/h3-12,19,21,32,37H,13-18,20,22H2,1-2H3;4-13,18,20,31,36H,3,14-17,19,21H2,1-2H3;3-12,17,19,30,35H,13-16,18,20H2,1-2H3;2-11,14,16,29,35H,12-13,15,17-18H2,1H3,(H,34,38);2-11,16,18,29,34-35H,12-15,17,19H2,1H3;2-11,16,18,29,34H,12-15,17,19H2,1H3/t32-,34-;31-,33-;30-,32-;3*29-,31-/m000000/s1
InChIKeyJIMCUQDUKYGSFT-PWAJMIROSA-N
MW3943.31 g/mol
LogP39.36
Rot. Bonds40

About (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one

(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 158926258) has the molecular formula C192H189Br6Cl6N23O15S6 and a molecular weight of 3943.31 g/mol. Its IUPAC name is (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID158926258
Molecular FormulaC192H189Br6Cl6N23O15S6
Molecular Weight3943.31 g/mol
Exact Mass3931.63
IUPAC Name(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one
SMILESCCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.COCCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCNC(=O)C3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCNCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H36BrClN4O3S.C33H34BrClN4O2S.C32H32BrClN4O2S.C31H28BrClN4O3S.C31H30BrClN4O2S.C31H29BrClN3O3S/c1-23-3-10-27(11-4-23)44-34(33(42)39-15-13-38(14-16-39)17-18-43-2)20-31(41)40(22-24-5-7-25(35)8-6-24)32(34)29-21-37-30-19-26(36)9-12-28(29)30;1-3-37-14-16-38(17-15-37)32(41)33(42-26-11-4-22(2)5-12-26)19-30(40)39(21-23-6-8-24(34)9-7-23)31(33)28-20-36-29-18-25(35)10-13-27(28)29;1-21-3-10-25(11-4-21)41-32(31(40)37-15-13-36(2)14-16-37)18-29(39)38(20-22-5-7-23(33)8-6-22)30(32)27-19-35-28-17-24(34)9-12-26(27)28;1-19-2-9-23(10-3-19)41-31(30(40)36-13-12-34-27(38)18-36)15-28(39)37(17-20-4-6-21(32)7-5-20)29(31)25-16-35-26-14-22(33)8-11-24(25)26;1-20-2-9-24(10-3-20)40-31(30(39)36-14-12-34-13-15-36)17-28(38)37(19-21-4-6-22(32)7-5-21)29(31)26-18-35-27-16-23(33)8-11-25(26)27;1-20-2-9-24(10-3-20)40-31(30(38)35-12-14-39-15-13-35)17-28(37)36(19-21-4-6-22(32)7-5-21)29(31)26-18-34-27-16-23(33)8-11-25(26)27/h3-12,19,21,32,37H,13-18,20,22H2,1-2H3;4-13,18,20,31,36H,3,14-17,19,21H2,1-2H3;3-12,17,19,30,35H,13-16,18,20H2,1-2H3;2-11,14,16,29,35H,12-13,15,17-18H2,1H3,(H,34,38);2-11,16,18,29,34-35H,12-15,17,19H2,1H3;2-11,16,18,29,34H,12-15,17,19H2,1H3/t32-,34-;31-,33-;30-,32-;3*29-,31-/m000000/s1
InChIKeyJIMCUQDUKYGSFT-PWAJMIROSA-N
XLogP39.36
TPSA407.77 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003943.31
LogP ≤ 539.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one with MolForge

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Related Compounds

4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 158208567
CID 161238302
CID 161238302
(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one
CID 59249738
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 59249750
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxamide
CID 59249762
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-ethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 59249763
N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 59249799
1-[(4-bromophenyl)methyl]-N-[2-[2-[[1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]amino]ethoxy]ethyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
CID 59249806
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 59249845
(2S,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 59249919
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 59249977
(2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 66753924

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one (CID 158926258) is (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one is CCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.COCCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCNC(=O)C3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCNCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCOCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is JIMCUQDUKYGSFT-PWAJMIROSA-N. The full InChI is InChI=1S/C34H36BrClN4O3S.C33H34BrClN4O2S.C32H32BrClN4O2S.C31H28BrClN4O3S.C31H30BrClN4O2S.C31H29BrClN3O3S/c1-23-3-10-27(11-4-23)44-34(33(42)39-15-13-38(14-16-39)17-18-43-2)20-31(41)40(22-24-5-7-25(35)8-6-24)32(34)29-21-37-30-19-26(36)9-12-28(29)30;1-3-37-14-16-38(17-15-37)32(41)33(42-26-11-4-22(2)5-12-26)19-30(40)39(21-23-6-8-24(34)9-7-23)31(33)28-20-36-29-18-25(35)10-13-27(28)29;1-21-3-10-25(11-4-21)41-32(31(40)37-15-13-36(2)14-16-37)18-29(39)38(20-22-5-7-23(33)8-6-22)30(32)27-19-35-28-17-24(34)9-12-26(27)28;1-19-2-9-23(10-3-19)41-31(30(40)36-13-12-34-27(38)18-36)15-28(39)37(17-20-4-6-21(32)7-5-20)29(31)25-16-35-26-14-22(33)8-11-24(25)26;1-20-2-9-24(10-3-20)40-31(30(39)36-14-12-34-13-15-36)17-28(38)37(19-21-4-6-22(32)7-5-21)29(31)26-18-35-27-16-23(33)8-11-25(26)27;1-20-2-9-24(10-3-20)40-31(30(38)35-12-14-39-15-13-35)17-28(37)36(19-21-4-6-22(32)7-5-21)29(31)26-18-34-27-16-23(33)8-11-25(26)27/h3-12,19,21,32,37H,13-18,20,22H2,1-2H3;4-13,18,20,31,36H,3,14-17,19,21H2,1-2H3;3-12,17,19,30,35H,13-16,18,20H2,1-2H3;2-11,14,16,29,35H,12-13,15,17-18H2,1H3,(H,34,38);2-11,16,18,29,34-35H,12-15,17,19H2,1H3;2-11,16,18,29,34H,12-15,17,19H2,1H3/t32-,34-;31-,33-;30-,32-;3*29-,31-/m000000/s1.
What are the key properties of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one?
(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 3943.31 g/mol, XLogP of 39.36, 40 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-2-one;(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 158926258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).