methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

C33H32BrClN4O4S — CID 59249877

IUPACmethyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H32BrClN4O4S/c1-21-3-10-25(11-4-21)44-33(31(41)37-13-15-38(16-14-37)32(42)43-2)18-29(40)39(20-22-5-7-23(34)8-6-22)30(33)27-19-36-28-17-24(35)9-12-26(27)28/h3-12,17,19,30,36H,13-16,18,20H2,1-2H3/t30-,33-/m0/s1
InChIKeyBPEBWQANILLFPB-DITALETJSA-N
MW696.07 g/mol
LogP6.81
Rot. Bonds6

About methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 59249877) has the molecular formula C33H32BrClN4O4S and a molecular weight of 696.07 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID59249877
Molecular FormulaC33H32BrClN4O4S
Molecular Weight696.07 g/mol
Exact Mass694.10
IUPAC Namemethyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H32BrClN4O4S/c1-21-3-10-25(11-4-21)44-33(31(41)37-13-15-38(16-14-37)32(42)43-2)18-29(40)39(20-22-5-7-23(34)8-6-22)30(33)27-19-36-28-17-24(35)9-12-26(27)28/h3-12,17,19,30,36H,13-16,18,20H2,1-2H3/t30-,33-/m0/s1
InChIKeyBPEBWQANILLFPB-DITALETJSA-N
XLogP6.81
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.07
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (CID 59249877) is methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is BPEBWQANILLFPB-DITALETJSA-N. The full InChI is InChI=1S/C33H32BrClN4O4S/c1-21-3-10-25(11-4-21)44-33(31(41)37-13-15-38(16-14-37)32(42)43-2)18-29(40)39(20-22-5-7-23(34)8-6-22)30(33)27-19-36-28-17-24(35)9-12-26(27)28/h3-12,17,19,30,36H,13-16,18,20H2,1-2H3/t30-,33-/m0/s1.
What are the key properties of methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 696.07 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59249877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).