[(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate

C23H29ClN2O5 — CID 89115489

IUPAC[(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(Cl)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)COC=O
InChIInChI=1S/C23H29ClN2O5/c1-4-14-10-26-8-7-23(28)20-18(6-5-17(24)21(20)30-3)25-22(23)19(26)9-16(14)15(11-29-2)12-31-13-27/h5-6,11,13-14,16,19,28H,4,7-10,12H2,1-3H3/b15-11-/t14-,16+,19+,23+/m1/s1
InChIKeyOGZTXVYNJBHWEM-VWZDRZACSA-N
MW448.95 g/mol
LogP3.45
Rot. Bonds7

About [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate

[(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate (PubChem CID 89115489) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate.

Molecular Properties

Compound Name[(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
PubChem CID89115489
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Name[(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(Cl)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)COC=O
InChIInChI=1S/C23H29ClN2O5/c1-4-14-10-26-8-7-23(28)20-18(6-5-17(24)21(20)30-3)25-22(23)19(26)9-16(14)15(11-29-2)12-31-13-27/h5-6,11,13-14,16,19,28H,4,7-10,12H2,1-3H3/b15-11-/t14-,16+,19+,23+/m1/s1
InChIKeyOGZTXVYNJBHWEM-VWZDRZACSA-N
XLogP3.45
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The IUPAC name of [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate (CID 89115489) is [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate.
What is the SMILES notation for [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The canonical SMILES for [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate is CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(Cl)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)COC=O.
What is the InChIKey of [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The InChIKey is OGZTXVYNJBHWEM-VWZDRZACSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-4-14-10-26-8-7-23(28)20-18(6-5-17(24)21(20)30-3)25-22(23)19(26)9-16(14)15(11-29-2)12-31-13-27/h5-6,11,13-14,16,19,28H,4,7-10,12H2,1-3H3/b15-11-/t14-,16+,19+,23+/m1/s1.
What are the key properties of [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
[(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate has a molecular weight of 448.95 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate is sourced from PubChem (CID 89115489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).