(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-(piperazine-1-carbonyl)pyrrolidin-2-one

C98H100Br3Cl3N12O7S3 — CID 157492781

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-(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-(piperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 157492781) has the molecular formula C98H100Br3Cl3N12O7S3 and a molecular weight of 2000.23 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-(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-(piperazine-1-carbonyl)pyrrolidin-2-one
• PubChem CID: 157492781
• Molecular Formula: C98H100Br3Cl3N12O7S3
• Molecular Weight: 2000.23 g/mol
• Exact Mass: 1994.36
• 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-(piperazine-1-carbonyl)pyrrolidin-2-one
• SMILES: 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)N3CCNCC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
• InChI: InChI=1S/C34H36BrClN4O3S.C33H34BrClN4O2S.C31H30BrClN4O2S/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;1-20-2-9-24(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/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;2-11,16,18,29,34-35H,12-15,17,19H2,1H3/t32-,34-;31-,33-;29-,31-/m000/s1
• InChIKey: BXMANQPMLOJPLP-BFNHGBHUSA-N
• XLogP: 20.08
• TPSA: 196.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.23
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(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-(piperazine-1-carbonyl)pyrrolidin-2-one (CID 157492781) 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-(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-(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-(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)N3CCNCC3)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-(piperazine-1-carbonyl)pyrrolidin-2-one?

The InChIKey is BXMANQPMLOJPLP-BFNHGBHUSA-N. The full InChI is InChI=1S/C34H36BrClN4O3S.C33H34BrClN4O2S.C31H30BrClN4O2S/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;1-20-2-9-24(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/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;2-11,16,18,29,34-35H,12-15,17,19H2,1H3/t32-,34-;31-,33-;29-,31-/m000/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-(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-(piperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 2000.23 g/mol, XLogP of 20.08, 22 rotatable bonds, 4 hydrogen bond donors, and 13 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-(piperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 157492781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).