(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

C96H90Cl6F3N13O9S3 — CID 158096724

IUPAC(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.O=C1C[C@@](Sc2ccccc2)(C(=O)NCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H32Cl2FN5O3S.C32H31Cl2FN4O3S.C31H27Cl2FN4O3S/c1-2-37-32(44)40-14-12-39(13-15-40)31(43)33(45-23-6-4-3-5-7-23)18-29(42)41(20-21-8-11-26(35)27(36)16-21)30(33)25-19-38-28-17-22(34)9-10-24(25)28;33-22-7-8-24-25(19-37-28(24)17-22)30-32(43-23-4-2-1-3-5-23,31(41)36-10-11-38-12-14-42-15-13-38)18-29(40)39(30)20-21-6-9-26(34)27(35)16-21;32-21-7-8-23-24(17-35-27(23)15-21)29-31(42-22-4-2-1-3-5-22,30(41)37-12-10-36(19-39)11-13-37)16-28(40)38(29)18-20-6-9-25(33)26(34)14-20/h3-11,16-17,19,30,38H,2,12-15,18,20H2,1H3,(H,37,44);1-9,16-17,19,30,37H,10-15,18,20H2,(H,36,41);1-9,14-15,17,19,29,35H,10-13,16,18H2/t30-,33-;30-,32-;29-,31-/m000/s1
InChIKeyFOTIQIZNVFXPKY-RAPDBBRFSA-N
MW1935.77 g/mol
LogP18.48
Rot. Bonds23

About (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 158096724) has the molecular formula C96H90Cl6F3N13O9S3 and a molecular weight of 1935.77 g/mol. Its IUPAC name is (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID158096724
Molecular FormulaC96H90Cl6F3N13O9S3
Molecular Weight1935.77 g/mol
Exact Mass1931.42
IUPAC Name(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.O=C1C[C@@](Sc2ccccc2)(C(=O)NCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H32Cl2FN5O3S.C32H31Cl2FN4O3S.C31H27Cl2FN4O3S/c1-2-37-32(44)40-14-12-39(13-15-40)31(43)33(45-23-6-4-3-5-7-23)18-29(42)41(20-21-8-11-26(35)27(36)16-21)30(33)25-19-38-28-17-22(34)9-10-24(25)28;33-22-7-8-24-25(19-37-28(24)17-22)30-32(43-23-4-2-1-3-5-23,31(41)36-10-11-38-12-14-42-15-13-38)18-29(40)39(30)20-21-6-9-26(34)27(35)16-21;32-21-7-8-23-24(17-35-27(23)15-21)29-31(42-22-4-2-1-3-5-22,30(41)37-12-10-36(19-39)11-13-37)16-28(40)38(29)18-20-6-9-25(33)26(34)14-20/h3-11,16-17,19,30,38H,2,12-15,18,20H2,1H3,(H,37,44);1-9,16-17,19,30,37H,10-15,18,20H2,(H,36,41);1-9,14-15,17,19,29,35H,10-13,16,18H2/t30-,33-;30-,32-;29-,31-/m000/s1
InChIKeyFOTIQIZNVFXPKY-RAPDBBRFSA-N
XLogP18.48
TPSA243.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.77
LogP ≤ 518.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (CID 158096724) is (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.O=C1C[C@@](Sc2ccccc2)(C(=O)NCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is FOTIQIZNVFXPKY-RAPDBBRFSA-N. The full InChI is InChI=1S/C33H32Cl2FN5O3S.C32H31Cl2FN4O3S.C31H27Cl2FN4O3S/c1-2-37-32(44)40-14-12-39(13-15-40)31(43)33(45-23-6-4-3-5-7-23)18-29(42)41(20-21-8-11-26(35)27(36)16-21)30(33)25-19-38-28-17-22(34)9-10-24(25)28;33-22-7-8-24-25(19-37-28(24)17-22)30-32(43-23-4-2-1-3-5-23,31(41)36-10-11-38-12-14-42-15-13-38)18-29(40)39(30)20-21-6-9-26(34)27(35)16-21;32-21-7-8-23-24(17-35-27(23)15-21)29-31(42-22-4-2-1-3-5-22,30(41)37-12-10-36(19-39)11-13-37)16-28(40)38(29)18-20-6-9-25(33)26(34)14-20/h3-11,16-17,19,30,38H,2,12-15,18,20H2,1H3,(H,37,44);1-9,16-17,19,30,37H,10-15,18,20H2,(H,36,41);1-9,14-15,17,19,29,35H,10-13,16,18H2/t30-,33-;30-,32-;29-,31-/m000/s1.
What are the key properties of (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 1935.77 g/mol, XLogP of 18.48, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;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;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 158096724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).