(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide

C33H34ClFN4O3S — CID 59249735

IUPAC(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide
SMILESO=C1C[C@](Sc2ccccc2)(C(=O)NCCCN2CCOCC2)[C@H](c2c[nH]c3cc(F)ccc23)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C33H34ClFN4O3S/c34-24-9-7-23(8-10-24)22-39-30(40)20-33(43-26-5-2-1-3-6-26,32(41)36-13-4-14-38-15-17-42-18-16-38)31(39)28-21-37-29-19-25(35)11-12-27(28)29/h1-3,5-12,19,21,31,37H,4,13-18,20,22H2,(H,36,41)/t31-,33+/m0/s1
InChIKeyOCYHTOVOANYGNO-CQTOTRCISA-N
MW621.18 g/mol
LogP5.80
Rot. Bonds10

About (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide

(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide (PubChem CID 59249735) has the molecular formula C33H34ClFN4O3S and a molecular weight of 621.18 g/mol. Its IUPAC name is (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide
PubChem CID59249735
Molecular FormulaC33H34ClFN4O3S
Molecular Weight621.18 g/mol
Exact Mass620.20
IUPAC Name(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide
SMILESO=C1C[C@](Sc2ccccc2)(C(=O)NCCCN2CCOCC2)[C@H](c2c[nH]c3cc(F)ccc23)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C33H34ClFN4O3S/c34-24-9-7-23(8-10-24)22-39-30(40)20-33(43-26-5-2-1-3-6-26,32(41)36-13-4-14-38-15-17-42-18-16-38)31(39)28-21-37-29-19-25(35)11-12-27(28)29/h1-3,5-12,19,21,31,37H,4,13-18,20,22H2,(H,36,41)/t31-,33+/m0/s1
InChIKeyOCYHTOVOANYGNO-CQTOTRCISA-N
XLogP5.80
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 55.80
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,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide (CID 59249735) is (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide is O=C1C[C@](Sc2ccccc2)(C(=O)NCCCN2CCOCC2)[C@H](c2c[nH]c3cc(F)ccc23)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
The InChIKey is OCYHTOVOANYGNO-CQTOTRCISA-N. The full InChI is InChI=1S/C33H34ClFN4O3S/c34-24-9-7-23(8-10-24)22-39-30(40)20-33(43-26-5-2-1-3-6-26,32(41)36-13-4-14-38-15-17-42-18-16-38)31(39)28-21-37-29-19-25(35)11-12-27(28)29/h1-3,5-12,19,21,31,37H,4,13-18,20,22H2,(H,36,41)/t31-,33+/m0/s1.
What are the key properties of (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide has a molecular weight of 621.18 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4-chlorophenyl)methyl]-2-(6-fluoro-1H-indol-3-yl)-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide is sourced from PubChem (CID 59249735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).