(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

C33H32BrClF2N4O3S — CID 59249715

IUPAC(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@@](Sc2ccc(F)c(F)c2)(C(=O)NCCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Br)cc1
InChIInChI=1S/C33H32BrClF2N4O3S/c34-22-4-2-21(3-5-22)20-41-30(42)18-33(45-24-7-9-27(36)28(37)17-24,32(43)38-10-1-11-40-12-14-44-15-13-40)31(41)26-19-39-29-16-23(35)6-8-25(26)29/h2-9,16-17,19,31,39H,1,10-15,18,20H2,(H,38,43)/t31-,33-/m0/s1
InChIKeyRCFLWXHZESWFPV-WEZIJMHWSA-N
MW718.06 g/mol
LogP6.71
Rot. Bonds10

About (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide

(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 59249715) has the molecular formula C33H32BrClF2N4O3S and a molecular weight of 718.06 g/mol. Its IUPAC name is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID59249715
Molecular FormulaC33H32BrClF2N4O3S
Molecular Weight718.06 g/mol
Exact Mass716.10
IUPAC Name(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@@](Sc2ccc(F)c(F)c2)(C(=O)NCCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Br)cc1
InChIInChI=1S/C33H32BrClF2N4O3S/c34-22-4-2-21(3-5-22)20-41-30(42)18-33(45-24-7-9-27(36)28(37)17-24,32(43)38-10-1-11-40-12-14-44-15-13-40)31(41)26-19-39-29-16-23(35)6-8-25(26)29/h2-9,16-17,19,31,39H,1,10-15,18,20H2,(H,38,43)/t31-,33-/m0/s1
InChIKeyRCFLWXHZESWFPV-WEZIJMHWSA-N
XLogP6.71
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.06
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 59249715) is (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is O=C1C[C@@](Sc2ccc(F)c(F)c2)(C(=O)NCCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Br)cc1.
What is the InChIKey of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RCFLWXHZESWFPV-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H32BrClF2N4O3S/c34-22-4-2-21(3-5-22)20-41-30(42)18-33(45-24-7-9-27(36)28(37)17-24,32(43)38-10-1-11-40-12-14-44-15-13-40)31(41)26-19-39-29-16-23(35)6-8-25(26)29/h2-9,16-17,19,31,39H,1,10-15,18,20H2,(H,38,43)/t31-,33-/m0/s1.
What are the key properties of (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 718.06 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(3,4-difluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 59249715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).