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

C24H26ClN3O3 — CID 56858652

IUPACmethyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cccc(C)c1
InChIInChI=1S/C24H26ClN3O3/c1-14-5-4-6-16(9-14)12-28-13-18(11-21(28)24(30)31-3)26-23(29)22-15(2)19-10-17(25)7-8-20(19)27-22/h4-10,18,21,27H,11-13H2,1-3H3,(H,26,29)/t18-,21+/m1/s1
InChIKeyLUXPUEXYUSFTJL-NQIIRXRSSA-N
MW439.94 g/mol
LogP3.98
Rot. Bonds5

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

methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 56858652) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID56858652
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Namemethyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cccc(C)c1
InChIInChI=1S/C24H26ClN3O3/c1-14-5-4-6-16(9-14)12-28-13-18(11-21(28)24(30)31-3)26-23(29)22-15(2)19-10-17(25)7-8-20(19)27-22/h4-10,18,21,27H,11-13H2,1-3H3,(H,26,29)/t18-,21+/m1/s1
InChIKeyLUXPUEXYUSFTJL-NQIIRXRSSA-N
XLogP3.98
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42540556
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
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
ethyl 4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 113204728
5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431042
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405481
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid
CID 167995934
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-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate (CID 56858652) is methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cccc(C)c1.
What is the InChIKey of methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is LUXPUEXYUSFTJL-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-14-5-4-6-16(9-14)12-28-13-18(11-21(28)24(30)31-3)26-23(29)22-15(2)19-10-17(25)7-8-20(19)27-22/h4-10,18,21,27H,11-13H2,1-3H3,(H,26,29)/t18-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56858652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).