methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate

C28H27NO3 — CID 132600625

IUPACmethyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate
SMILESCOC(=O)[C@@](c1ccccc1)(c1cn(C)c2ccccc12)[C@@H](CC=O)c1cccc(C)c1
InChIInChI=1S/C28H27NO3/c1-20-10-9-11-21(18-20)24(16-17-30)28(27(31)32-3,22-12-5-4-6-13-22)25-19-29(2)26-15-8-7-14-23(25)26/h4-15,17-19,24H,16H2,1-3H3/t24-,28+/m0/s1
InChIKeyPLIGWSVFLZXNTI-RBJSKKJNSA-N
MW425.53 g/mol
LogP5.32
Rot. Bonds7

About methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate

methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate (PubChem CID 132600625) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate
PubChem CID132600625
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Namemethyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate
SMILESCOC(=O)[C@@](c1ccccc1)(c1cn(C)c2ccccc12)[C@@H](CC=O)c1cccc(C)c1
InChIInChI=1S/C28H27NO3/c1-20-10-9-11-21(18-20)24(16-17-30)28(27(31)32-3,22-12-5-4-6-13-22)25-19-29(2)26-15-8-7-14-23(25)26/h4-15,17-19,24H,16H2,1-3H3/t24-,28+/m0/s1
InChIKeyPLIGWSVFLZXNTI-RBJSKKJNSA-N
XLogP5.32
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate
CID 132600631
methyl (2R)-3-anilino-2-(1,5-dimethylindol-3-yl)-2,3-diphenylpropanoate
CID 163509248
methyl (2R,3S)-2-(4-bromophenyl)-3-(3-methylanilino)-2-(1-methyl-6-phenylindol-3-yl)-3-phenylpropanoate
CID 71465493
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3336438
N-benzyl-3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 3336280
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 42774737
4,4,4-trifluoro-3-(3-methylphenyl)butanal
CID 115029435
N-(3-methylbutyl)-3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 3336287
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723
(3S)-3-(1-methylindol-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-1-ylethyl)propanamide
CID 1026696
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate?
The IUPAC name of methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate (CID 132600625) is methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate is COC(=O)[C@@](c1ccccc1)(c1cn(C)c2ccccc12)[C@@H](CC=O)c1cccc(C)c1.
What is the InChIKey of methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate?
The InChIKey is PLIGWSVFLZXNTI-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H27NO3/c1-20-10-9-11-21(18-20)24(16-17-30)28(27(31)32-3,22-12-5-4-6-13-22)25-19-29(2)26-15-8-7-14-23(25)26/h4-15,17-19,24H,16H2,1-3H3/t24-,28+/m0/s1.
What are the key properties of methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate?
methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate has a molecular weight of 425.53 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate is sourced from PubChem (CID 132600625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).