methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate

C27H24ClNO3 — CID 132600631

IUPACmethyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate
SMILESCOC(=O)[C@](c1ccc(Cl)cc1)(c1cn(C)c2ccccc12)[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C27H24ClNO3/c1-29-18-24(22-10-6-7-11-25(22)29)27(26(31)32-2,20-12-14-21(28)15-13-20)23(16-17-30)19-8-4-3-5-9-19/h3-15,17-18,23H,16H2,1-2H3/t23-,27-/m0/s1
InChIKeyFFTRIVZPWAKHCX-HOFKKMOUSA-N
MW445.95 g/mol
LogP5.66
Rot. Bonds7

About methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate

methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate (PubChem CID 132600631) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate
PubChem CID132600631
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Namemethyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate
SMILESCOC(=O)[C@](c1ccc(Cl)cc1)(c1cn(C)c2ccccc12)[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C27H24ClNO3/c1-29-18-24(22-10-6-7-11-25(22)29)27(26(31)32-2,20-12-14-21(28)15-13-20)23(16-17-30)19-8-4-3-5-9-19/h3-15,17-18,23H,16H2,1-2H3/t23-,27-/m0/s1
InChIKeyFFTRIVZPWAKHCX-HOFKKMOUSA-N
XLogP5.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.66
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 (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate
CID 132600625
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
2-methyl-2-(1-methylindol-3-yl)propaneperoxoic acid
CID 22943029
1,1-bis(4-chlorophenyl)-2-(1-methylindol-3-yl)ethane-1,2-diol
CID 102266914
3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652
3-(4-chlorophenyl)-N-(3-methylbutan-2-yl)-3-(1-methylindol-3-yl)propanamide
CID 42802908
N'-(4-chlorobenzoyl)-1-methylindole-3-carbohydrazide
CID 9206903
2-chloro-N-[2-(1-methylindol-3-yl)propan-2-yl]acetamide
CID 116829549
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-methylindol-3-yl)acetamide
CID 110004624
methyl 4-(methylamino)-4-(1-methylindol-3-yl)butanoate
CID 116955537
4-methyl-4-(1-methylindol-3-yl)pentan-2-one
CID 12015252

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate?
The IUPAC name of methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate (CID 132600631) is methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate is COC(=O)[C@](c1ccc(Cl)cc1)(c1cn(C)c2ccccc12)[C@@H](CC=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate?
The InChIKey is FFTRIVZPWAKHCX-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-29-18-24(22-10-6-7-11-25(22)29)27(26(31)32-2,20-12-14-21(28)15-13-20)23(16-17-30)19-8-4-3-5-9-19/h3-15,17-18,23H,16H2,1-2H3/t23-,27-/m0/s1.
What are the key properties of methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate?
methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate has a molecular weight of 445.95 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(4-chlorophenyl)-2-(1-methylindol-3-yl)-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 132600631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).