methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate

C21H21F3N2O3 — CID 71670950

IUPACmethyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC1=C(C(=O)C(F)(F)F)C2(CCC2)C1
InChIInChI=1S/C21H21F3N2O3/c1-29-19(28)15(9-12-11-25-14-6-3-2-5-13(12)14)26-16-10-20(7-4-8-20)17(16)18(27)21(22,23)24/h2-3,5-6,11,15,25-26H,4,7-10H2,1H3
InChIKeyMAALDKZNBZIWIA-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.80
Rot. Bonds6

About methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate (PubChem CID 71670950) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate
PubChem CID71670950
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC1=C(C(=O)C(F)(F)F)C2(CCC2)C1
InChIInChI=1S/C21H21F3N2O3/c1-29-19(28)15(9-12-11-25-14-6-3-2-5-13(12)14)26-16-10-20(7-4-8-20)17(16)18(27)21(22,23)24/h2-3,5-6,11,15,25-26H,4,7-10H2,1H3
InChIKeyMAALDKZNBZIWIA-UHFFFAOYSA-N
XLogP3.80
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
1-(1H-indol-3-yl)-3-methoxypropan-2-amine;2,2,2-trifluoroacetic acid
CID 139431923
methyl 2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 21027337

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate (CID 71670950) is methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC1=C(C(=O)C(F)(F)F)C2(CCC2)C1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate?
The InChIKey is MAALDKZNBZIWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-19(28)15(9-12-11-25-14-6-3-2-5-13(12)14)26-16-10-20(7-4-8-20)17(16)18(27)21(22,23)24/h2-3,5-6,11,15,25-26H,4,7-10H2,1H3.
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate has a molecular weight of 406.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate is sourced from PubChem (CID 71670950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).