methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate

C21H19F3N2O3 — CID 102236806

IUPACmethyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C21H19F3N2O3/c1-12(27)25-18(20(28)29-2)11-16-15-5-3-4-6-17(15)26-19(16)13-7-9-14(10-8-13)21(22,23)24/h3-10,18,26H,11H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyHDUDOCQOHRWDHD-SFHVURJKSA-N
MW404.39 g/mol
LogP4.07
Rot. Bonds5

About methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate

methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate (PubChem CID 102236806) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
PubChem CID102236806
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Namemethyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C21H19F3N2O3/c1-12(27)25-18(20(28)29-2)11-16-15-5-3-4-6-17(15)26-19(16)13-7-9-14(10-8-13)21(22,23)24/h3-10,18,26H,11H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyHDUDOCQOHRWDHD-SFHVURJKSA-N
XLogP4.07
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
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ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate
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methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
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methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
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ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
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methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 154721073
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate
CID 91234119
methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate
CID 10723171

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate (CID 102236806) is methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate is COC(=O)[C@H](Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate?
The InChIKey is HDUDOCQOHRWDHD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-12(27)25-18(20(28)29-2)11-16-15-5-3-4-6-17(15)26-19(16)13-7-9-14(10-8-13)21(22,23)24/h3-10,18,26H,11H2,1-2H3,(H,25,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate?
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate has a molecular weight of 404.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 102236806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).