4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C98H105Cl4N15O9S3 — CID 158517117

IUPAC4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(CC3CC3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C34H36ClN5O3S.C33H33Cl2N5O3S.C31H36ClN5O3S/c1-3-36-33(43)39-17-15-38(16-18-39)32(42)34(44-26-12-9-23(2)10-13-26)20-30(41)40(22-24-7-5-4-6-8-24)31(34)28-21-37-29-19-25(35)11-14-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-3-33-30(40)36-14-12-35(13-15-36)29(39)31(41-23-9-4-20(2)5-10-23)17-27(38)37(19-21-6-7-21)28(31)25-18-34-26-16-22(32)8-11-24(25)26/h4-14,19,21,31,37H,3,15-18,20,22H2,1-2H3,(H,36,43);3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);4-5,8-11,16,18,21,28,34H,3,6-7,12-15,17,19H2,1-2H3,(H,33,40)/t31-,34-;30-,33-;28-,31-/m000/s1
InChIKeyHLTMQMJYETUBFS-XHTOZRGJSA-N
MW1875.03 g/mol
LogP17.50
Rot. Bonds20

About 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 158517117) has the molecular formula C98H105Cl4N15O9S3 and a molecular weight of 1875.03 g/mol. Its IUPAC name is 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID158517117
Molecular FormulaC98H105Cl4N15O9S3
Molecular Weight1875.03 g/mol
Exact Mass1871.61
IUPAC Name4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(CC3CC3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C34H36ClN5O3S.C33H33Cl2N5O3S.C31H36ClN5O3S/c1-3-36-33(43)39-17-15-38(16-18-39)32(42)34(44-26-12-9-23(2)10-13-26)20-30(41)40(22-24-7-5-4-6-8-24)31(34)28-21-37-29-19-25(35)11-14-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-3-33-30(40)36-14-12-35(13-15-36)29(39)31(41-23-9-4-20(2)5-10-23)17-27(38)37(19-21-6-7-21)28(31)25-18-34-26-16-22(32)8-11-24(25)26/h4-14,19,21,31,37H,3,15-18,20,22H2,1-2H3,(H,36,43);3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);4-5,8-11,16,18,21,28,34H,3,6-7,12-15,17,19H2,1-2H3,(H,33,40)/t31-,34-;30-,33-;28-,31-/m000/s1
InChIKeyHLTMQMJYETUBFS-XHTOZRGJSA-N
XLogP17.50
TPSA266.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.03
LogP ≤ 517.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[(2R,3R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249694
4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249714
4-[(2R,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249731
4-[(2S,3S)-1-[(3-chloro-4-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249747
4-[(2S,3R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249769
4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(3,4-difluorophenyl)methyl]-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249853
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 59249888
4-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249895
4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 59249967
4-[1-[(3-chloro-4-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 72244115
4-[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 72244173
4-[1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 72244209

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 158517117) is 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-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(CC3CC3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is HLTMQMJYETUBFS-XHTOZRGJSA-N. The full InChI is InChI=1S/C34H36ClN5O3S.C33H33Cl2N5O3S.C31H36ClN5O3S/c1-3-36-33(43)39-17-15-38(16-18-39)32(42)34(44-26-12-9-23(2)10-13-26)20-30(41)40(22-24-7-5-4-6-8-24)31(34)28-21-37-29-19-25(35)11-14-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-3-33-30(40)36-14-12-35(13-15-36)29(39)31(41-23-9-4-20(2)5-10-23)17-27(38)37(19-21-6-7-21)28(31)25-18-34-26-16-22(32)8-11-24(25)26/h4-14,19,21,31,37H,3,15-18,20,22H2,1-2H3,(H,36,43);3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);4-5,8-11,16,18,21,28,34H,3,6-7,12-15,17,19H2,1-2H3,(H,33,40)/t31-,34-;30-,33-;28-,31-/m000/s1.
What are the key properties of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 1875.03 g/mol, XLogP of 17.50, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 158517117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).