methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate

C26H23NO3 — CID 134944904

IUPACmethyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H23NO3/c1-30-26(29)25(28)16-22(20-12-6-3-7-13-20)23-18-27(17-19-10-4-2-5-11-19)24-15-9-8-14-21(23)24/h2-15,18,22H,16-17H2,1H3/t22-/m0/s1
InChIKeyFFRAETHFSVXYSR-QFIPXVFZSA-N
MW397.47 g/mol
LogP4.95
Rot. Bonds7

About methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate

methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate (PubChem CID 134944904) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
PubChem CID134944904
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Namemethyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H23NO3/c1-30-26(29)25(28)16-22(20-12-6-3-7-13-20)23-18-27(17-19-10-4-2-5-11-19)24-15-9-8-14-21(23)24/h2-15,18,22H,16-17H2,1H3/t22-/m0/s1
InChIKeyFFRAETHFSVXYSR-QFIPXVFZSA-N
XLogP4.95
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.95
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-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793
N-benzyl-3-(1-benzylindol-3-yl)-3-(2-methoxyphenyl)propanamide
CID 83285550
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
3-(1-benzylindol-3-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42774922
(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98670351
1-benzyl-3-[1-(1-benzylindol-3-yl)butyl]indole
CID 22019299
(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98524903
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 93110594
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 98250713
3-(1-benzylindol-3-yl)-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90488642
3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
CID 42777985

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate?
The IUPAC name of methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate (CID 134944904) is methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate is COC(=O)C(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate?
The InChIKey is FFRAETHFSVXYSR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23NO3/c1-30-26(29)25(28)16-22(20-12-6-3-7-13-20)23-18-27(17-19-10-4-2-5-11-19)24-15-9-8-14-21(23)24/h2-15,18,22H,16-17H2,1H3/t22-/m0/s1.
What are the key properties of methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate?
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate has a molecular weight of 397.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 134944904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).