methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C24H32N2O5 — CID 10884465

IUPACmethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]3(OC)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-6-15-13-26-11-10-24(31-5)21-18(8-7-9-20(21)29-3)25-22(24)19(26)12-16(15)17(14-28-2)23(27)30-4/h7-9,14-16,19H,6,10-13H2,1-5H3/b17-14+/t15-,16+,19+,24+/m1/s1
InChIKeyHDYBGDSGVPXPCV-WXRNRAEGSA-N
MW428.53 g/mol
LogP3.45
Rot. Bonds6

About methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 10884465) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID10884465
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]3(OC)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-6-15-13-26-11-10-24(31-5)21-18(8-7-9-20(21)29-3)25-22(24)19(26)12-16(15)17(14-28-2)23(27)30-4/h7-9,14-16,19H,6,10-13H2,1-5H3/b17-14+/t15-,16+,19+,24+/m1/s1
InChIKeyHDYBGDSGVPXPCV-WXRNRAEGSA-N
XLogP3.45
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
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-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-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-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 10884465) is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CC[C@@]3(OC)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is HDYBGDSGVPXPCV-WXRNRAEGSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-15-13-26-11-10-24(31-5)21-18(8-7-9-20(21)29-3)25-22(24)19(26)12-16(15)17(14-28-2)23(27)30-4/h7-9,14-16,19H,6,10-13H2,1-5H3/b17-14+/t15-,16+,19+,24+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 428.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dimethoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 10884465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).