methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate

C20H24N2O3 — CID 102061898

IUPACmethyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(CCc2c[nH]c3ccccc23)[C@@H](C)O[C@@H]1C
InChIInChI=1S/C20H24N2O3/c1-14-17(8-9-20(23)24-3)13-22(15(2)25-14)11-10-16-12-21-19-7-5-4-6-18(16)19/h4-9,12-15,21H,10-11H2,1-3H3/b9-8+/t14-,15-/m1/s1
InChIKeyLUAQAGIYJNULKS-VMFRVMOISA-N
MW340.42 g/mol
LogP3.39
Rot. Bonds5

About methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate

methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate (PubChem CID 102061898) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
PubChem CID102061898
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(CCc2c[nH]c3ccccc23)[C@@H](C)O[C@@H]1C
InChIInChI=1S/C20H24N2O3/c1-14-17(8-9-20(23)24-3)13-22(15(2)25-14)11-10-16-12-21-19-7-5-4-6-18(16)19/h4-9,12-15,21H,10-11H2,1-3H3/b9-8+/t14-,15-/m1/s1
InChIKeyLUAQAGIYJNULKS-VMFRVMOISA-N
XLogP3.39
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2S,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 10854645
methyl (E)-3-[(6E)-1-[2-(1H-indol-3-yl)ethyl]-6-(2-methoxy-2-oxoethylidene)-3-pyridinyl]prop-2-enoate
CID 13167694
methyl (2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6389490
methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
CID 11122616
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
ethane;methyl 1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxylate;molecular hydrogen
CID 171080006
methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 66584527
[(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] methyl carbonate
CID 70459591
methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17038481
methyl 3-[5-[2-(1H-indol-3-yl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 76838115
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate (CID 102061898) is methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate is COC(=O)/C=C/C1=CN(CCc2c[nH]c3ccccc23)[C@@H](C)O[C@@H]1C.
What is the InChIKey of methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
The InChIKey is LUAQAGIYJNULKS-VMFRVMOISA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-17(8-9-20(23)24-3)13-22(15(2)25-14)11-10-16-12-21-19-7-5-4-6-18(16)19/h4-9,12-15,21H,10-11H2,1-3H3/b9-8+/t14-,15-/m1/s1.
What are the key properties of methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate?
methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,6R)-3-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate is sourced from PubChem (CID 102061898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).