methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate

C23H31FN2O5 — CID 122198725

IUPACmethyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
SMILESCCC1CN2CCC3(O)c4c(ccc(F)c4OC)NC3C2CC1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H31FN2O5/c1-5-13-11-26-9-8-23(28)19-17(7-6-16(24)20(19)30-3)25-21(23)18(26)10-14(13)15(12-29-2)22(27)31-4/h6-7,12-14,18,21,25,28H,5,8-11H2,1-4H3/b15-12+
InChIKeyDKMVCOVCNPWGTO-NTCAYCPXSA-N
MW434.51 g/mol
LogP2.64
Rot. Bonds5

About methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate

methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate (PubChem CID 122198725) has the molecular formula C23H31FN2O5 and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
PubChem CID122198725
Molecular FormulaC23H31FN2O5
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Namemethyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
SMILESCCC1CN2CCC3(O)c4c(ccc(F)c4OC)NC3C2CC1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H31FN2O5/c1-5-13-11-26-9-8-23(28)19-17(7-6-16(24)20(19)30-3)25-21(23)18(26)10-14(13)15(12-29-2)22(27)31-4/h6-7,12-14,18,21,25,28H,5,8-11H2,1-4H3/b15-12+
InChIKeyDKMVCOVCNPWGTO-NTCAYCPXSA-N
XLogP2.64
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate (CID 122198725) is methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate is CCC1CN2CCC3(O)c4c(ccc(F)c4OC)NC3C2CC1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
The InChIKey is DKMVCOVCNPWGTO-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H31FN2O5/c1-5-13-11-26-9-8-23(28)19-17(7-6-16(24)20(19)30-3)25-21(23)18(26)10-14(13)15(12-29-2)22(27)31-4/h6-7,12-14,18,21,25,28H,5,8-11H2,1-4H3/b15-12+.
What are the key properties of methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate has a molecular weight of 434.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 122198725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).