methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate

C21H21NO3 — CID 101458793

IUPACmethyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@@H](c1ccc(C)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C21H21NO3/c1-14-8-10-15(11-9-14)17(12-20(23)21(24)25-3)18-13-22(2)19-7-5-4-6-16(18)19/h4-11,13,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyYUHHNKZHKGGEPS-KRWDZBQOSA-N
MW335.40 g/mol
LogP3.75
Rot. Bonds5

About methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate

methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate (PubChem CID 101458793) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
PubChem CID101458793
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@@H](c1ccc(C)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C21H21NO3/c1-14-8-10-15(11-9-14)17(12-20(23)21(24)25-3)18-13-22(2)19-7-5-4-6-16(18)19/h4-11,13,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyYUHHNKZHKGGEPS-KRWDZBQOSA-N
XLogP3.75
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904
3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-(4-methylphenyl)propanamide
CID 42774691
3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)-N-propylpropanamide
CID 42802923
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
[2-(1-methylindol-3-yl)-2-phenylethyl]azanium acetate
CID 155823409
N-cyclopropyl-3-(1-methylindol-3-yl)-3-phenylpropanamide
CID 42774766
ethyl 1-[3-(1-methylindol-3-yl)-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 24717643
3-(1-methylindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 42774761
N-benzyl-3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 3336280
3-(4-chlorophenyl)-N-(3-methylbutan-2-yl)-3-(1-methylindol-3-yl)propanamide
CID 42802908
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate?
The IUPAC name of methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate (CID 101458793) is methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate.
What is the SMILES notation for methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate?
The canonical SMILES for methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate is COC(=O)C(=O)C[C@@H](c1ccc(C)cc1)c1cn(C)c2ccccc12.
What is the InChIKey of methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate?
The InChIKey is YUHHNKZHKGGEPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-8-10-15(11-9-14)17(12-20(23)21(24)25-3)18-13-22(2)19-7-5-4-6-16(18)19/h4-11,13,17H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate?
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate has a molecular weight of 335.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate is sourced from PubChem (CID 101458793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).