methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate

C23H22F3NO5 — CID 10599619

IUPACmethyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
SMILESCOC(=O)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22F3NO5/c1-14(17-13-27-18-12-8-7-11-16(17)18)19(20(28)30-2)32-21(29)22(31-3,23(24,25)26)15-9-5-4-6-10-15/h4-14,19,27H,1-3H3/t14-,19+,22+/m0/s1
InChIKeyXYBMCSASZHLKSM-BPSNYSSFSA-N
MW449.43 g/mol
LogP4.46
Rot. Bonds7

About methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate

methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate (PubChem CID 10599619) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
PubChem CID10599619
Molecular FormulaC23H22F3NO5
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Namemethyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
SMILESCOC(=O)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22F3NO5/c1-14(17-13-27-18-12-8-7-11-16(17)18)19(20(28)30-2)32-21(29)22(31-3,23(24,25)26)15-9-5-4-6-10-15/h4-14,19,27H,1-3H3/t14-,19+,22+/m0/s1
InChIKeyXYBMCSASZHLKSM-BPSNYSSFSA-N
XLogP4.46
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate with MolForge

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Related Compounds

prop-2-enyl N-[(2R)-2-(1H-indol-3-yl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate
CID 102165218
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate
CID 11375520
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 122214280
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
The IUPAC name of methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate (CID 10599619) is methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate.
What is the SMILES notation for methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
The canonical SMILES for methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate is COC(=O)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
The InChIKey is XYBMCSASZHLKSM-BPSNYSSFSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-14(17-13-27-18-12-8-7-11-16(17)18)19(20(28)30-2)32-21(29)22(31-3,23(24,25)26)15-9-5-4-6-10-15/h4-14,19,27H,1-3H3/t14-,19+,22+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate has a molecular weight of 449.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate is sourced from PubChem (CID 10599619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).