methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate

C24H26ClN3O3S — CID 42540556

IUPACmethyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1ccc(SC)cc1
InChIInChI=1S/C24H26ClN3O3S/c1-14-19-10-16(25)6-9-20(19)27-22(14)23(29)26-17-11-21(24(30)31-2)28(13-17)12-15-4-7-18(32-3)8-5-15/h4-10,17,21,27H,11-13H2,1-3H3,(H,26,29)/t17-,21+/m1/s1
InChIKeyABYKBNRUGZDDLP-UTKZUKDTSA-N
MW472.01 g/mol
LogP4.40
Rot. Bonds6

About methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 42540556) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID42540556
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Namemethyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1ccc(SC)cc1
InChIInChI=1S/C24H26ClN3O3S/c1-14-19-10-16(25)6-9-20(19)27-22(14)23(29)26-17-11-21(24(30)31-2)28(13-17)12-15-4-7-18(32-3)8-5-15/h4-10,17,21,27H,11-13H2,1-3H3,(H,26,29)/t17-,21+/m1/s1
InChIKeyABYKBNRUGZDDLP-UTKZUKDTSA-N
XLogP4.40
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 56858652
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 26356342
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 45240232
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 45197094
ethyl 4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 113204728
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate (CID 42540556) is methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1ccc(SC)cc1.
What is the InChIKey of methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is ABYKBNRUGZDDLP-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-14-19-10-16(25)6-9-20(19)27-22(14)23(29)26-17-11-21(24(30)31-2)28(13-17)12-15-4-7-18(32-3)8-5-15/h4-10,17,21,27H,11-13H2,1-3H3,(H,26,29)/t17-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 472.01 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42540556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).