methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate

C26H23F3N2O4 — CID 124879403

IUPACmethyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C26H23F3N2O4/c1-14-9-22(32)24(18(12-23(33)35-2)16-10-19(27)25(29)20(28)11-16)26(34)31(14)8-7-15-13-30-21-6-4-3-5-17(15)21/h3-6,9-11,13,18,30,32H,7-8,12H2,1-2H3/t18-/m1/s1
InChIKeySPFVGNDGVXYWAU-GOSISDBHSA-N
MW484.47 g/mol
LogP4.70
Rot. Bonds7

About methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate

methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate (PubChem CID 124879403) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate
PubChem CID124879403
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Namemethyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C26H23F3N2O4/c1-14-9-22(32)24(18(12-23(33)35-2)16-10-19(27)25(29)20(28)11-16)26(34)31(14)8-7-15-13-30-21-6-4-3-5-17(15)21/h3-6,9-11,13,18,30,32H,7-8,12H2,1-2H3/t18-/m1/s1
InChIKeySPFVGNDGVXYWAU-GOSISDBHSA-N
XLogP4.70
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124880023
methyl 3-(furan-2-yl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 110207959
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methoxynaphthalen-1-yl)propanoate
CID 124876087
methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-5-methylhexanoate
CID 124877011
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124879960
methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 124873982
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124879808
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate
CID 127252591
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate
CID 127255102
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-quinolin-4-ylpropanoate
CID 127253765
methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 127253677
methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 110208004

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate?
The IUPAC name of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate (CID 124879403) is methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate is COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O.
What is the InChIKey of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate?
The InChIKey is SPFVGNDGVXYWAU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-14-9-22(32)24(18(12-23(33)35-2)16-10-19(27)25(29)20(28)11-16)26(34)31(14)8-7-15-13-30-21-6-4-3-5-17(15)21/h3-6,9-11,13,18,30,32H,7-8,12H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate?
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate has a molecular weight of 484.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 124879403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).