methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate

C16H21NO3 — CID 166628746

IUPACmethyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate
SMILESC=C[C@@]1(C)C[C@H]2NC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-6-16(4)8-13-11(9(2)14(18)17-13)7-12(16)10(3)15(19)20-5/h6,12-13H,1,3,7-8H2,2,4-5H3,(H,17,18)/t12-,13-,16+/m1/s1
InChIKeyORXCXKAFDZUXMJ-IOASZLSFSA-N
MW275.35 g/mol
LogP2.13
Rot. Bonds3

About methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate

methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate (PubChem CID 166628746) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate
PubChem CID166628746
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate
SMILESC=C[C@@]1(C)C[C@H]2NC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-6-16(4)8-13-11(9(2)14(18)17-13)7-12(16)10(3)15(19)20-5/h6,12-13H,1,3,7-8H2,2,4-5H3,(H,17,18)/t12-,13-,16+/m1/s1
InChIKeyORXCXKAFDZUXMJ-IOASZLSFSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate (CID 166628746) is methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate is C=C[C@@]1(C)C[C@H]2NC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC.
What is the InChIKey of methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate?
The InChIKey is ORXCXKAFDZUXMJ-IOASZLSFSA-N. The full InChI is InChI=1S/C16H21NO3/c1-6-16(4)8-13-11(9(2)14(18)17-13)7-12(16)10(3)15(19)20-5/h6,12-13H,1,3,7-8H2,2,4-5H3,(H,17,18)/t12-,13-,16+/m1/s1.
What are the key properties of methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate?
methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S,6R,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1H-indol-5-yl]prop-2-enoate is sourced from PubChem (CID 166628746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).