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

C34H36Cl2N4O3S — CID 59249869

IUPAC(2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide
SMILESCc1cc(Cl)ccc1CN1C(=O)C[C@](Sc2ccccc2)(C(=O)NCCCN2CCOCC2)[C@@H]1c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C34H36Cl2N4O3S/c1-23-18-25(35)9-8-24(23)22-40-31(41)20-34(44-27-6-3-2-4-7-27,33(42)37-12-5-13-39-14-16-43-17-15-39)32(40)29-21-38-30-19-26(36)10-11-28(29)30/h2-4,6-11,18-19,21,32,38H,5,12-17,20,22H2,1H3,(H,37,42)/t32-,34+/m0/s1
InChIKeyFOJRPWPIJMZDJE-UZNNEEJFSA-N
MW651.66 g/mol
LogP6.63
Rot. Bonds10

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

(2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide (PubChem CID 59249869) has the molecular formula C34H36Cl2N4O3S and a molecular weight of 651.66 g/mol. Its IUPAC name is (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide
PubChem CID59249869
Molecular FormulaC34H36Cl2N4O3S
Molecular Weight651.66 g/mol
Exact Mass650.19
IUPAC Name(2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide
SMILESCc1cc(Cl)ccc1CN1C(=O)C[C@](Sc2ccccc2)(C(=O)NCCCN2CCOCC2)[C@@H]1c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C34H36Cl2N4O3S/c1-23-18-25(35)9-8-24(23)22-40-31(41)20-34(44-27-6-3-2-4-7-27,33(42)37-12-5-13-39-14-16-43-17-15-39)32(40)29-21-38-30-19-26(36)10-11-28(29)30/h2-4,6-11,18-19,21,32,38H,5,12-17,20,22H2,1H3,(H,37,42)/t32-,34+/m0/s1
InChIKeyFOJRPWPIJMZDJE-UZNNEEJFSA-N
XLogP6.63
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 56.63
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)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide (CID 59249869) is (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide is Cc1cc(Cl)ccc1CN1C(=O)C[C@](Sc2ccccc2)(C(=O)NCCCN2CCOCC2)[C@@H]1c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
The InChIKey is FOJRPWPIJMZDJE-UZNNEEJFSA-N. The full InChI is InChI=1S/C34H36Cl2N4O3S/c1-23-18-25(35)9-8-24(23)22-40-31(41)20-34(44-27-6-3-2-4-7-27,33(42)37-12-5-13-39-14-16-43-17-15-39)32(40)29-21-38-30-19-26(36)10-11-28(29)30/h2-4,6-11,18-19,21,32,38H,5,12-17,20,22H2,1H3,(H,37,42)/t32-,34+/m0/s1.
What are the key properties of (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide?
(2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide has a molecular weight of 651.66 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide is sourced from PubChem (CID 59249869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).