methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate

C17H21F3N2O3 — CID 102431393

IUPACmethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@]1(C)CN(C)c2cc(C)ccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O3/c1-10-5-6-11-13(7-10)22(3)9-16(11,2)8-12(14(23)25-4)21-15(24)17(18,19)20/h5-7,12H,8-9H2,1-4H3,(H,21,24)/t12-,16+/m0/s1
InChIKeyHUIMOUFPMDDZMH-BLLLJJGKSA-N
MW358.36 g/mol
LogP2.31
Rot. Bonds4

About methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate

methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate (PubChem CID 102431393) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate
PubChem CID102431393
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@]1(C)CN(C)c2cc(C)ccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O3/c1-10-5-6-11-13(7-10)22(3)9-16(11,2)8-12(14(23)25-4)21-15(24)17(18,19)20/h5-7,12H,8-9H2,1-4H3,(H,21,24)/t12-,16+/m0/s1
InChIKeyHUIMOUFPMDDZMH-BLLLJJGKSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate (CID 102431393) is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate is COC(=O)[C@H](C[C@]1(C)CN(C)c2cc(C)ccc21)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate?
The InChIKey is HUIMOUFPMDDZMH-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-10-5-6-11-13(7-10)22(3)9-16(11,2)8-12(14(23)25-4)21-15(24)17(18,19)20/h5-7,12H,8-9H2,1-4H3,(H,21,24)/t12-,16+/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate?
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate has a molecular weight of 358.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-[(3S)-1,3,6-trimethyl-2H-indol-3-yl]propanoate is sourced from PubChem (CID 102431393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).