methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate

C17H21NO4 — CID 46243286

IUPACmethyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2N2C(=O)CCCC[C@](C)(O)[C@@H]12
InChIInChI=1S/C17H21NO4/c1-17(21)10-6-5-9-13(19)18-12-8-4-3-7-11(12)14(15(17)18)16(20)22-2/h3-4,7-8,14-15,21H,5-6,9-10H2,1-2H3/t14-,15-,17+/m1/s1
InChIKeyVPTTZWPBAVYACD-INMHGKMJSA-N
MW303.36 g/mol
LogP1.98
Rot. Bonds1

About methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate

methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate (PubChem CID 46243286) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate.

Molecular Properties

Compound Namemethyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate
PubChem CID46243286
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2N2C(=O)CCCC[C@](C)(O)[C@@H]12
InChIInChI=1S/C17H21NO4/c1-17(21)10-6-5-9-13(19)18-12-8-4-3-7-11(12)14(15(17)18)16(20)22-2/h3-4,7-8,14-15,21H,5-6,9-10H2,1-2H3/t14-,15-,17+/m1/s1
InChIKeyVPTTZWPBAVYACD-INMHGKMJSA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate?
The IUPAC name of methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate (CID 46243286) is methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate.
What is the SMILES notation for methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate?
The canonical SMILES for methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate is COC(=O)[C@@H]1c2ccccc2N2C(=O)CCCC[C@](C)(O)[C@@H]12.
What is the InChIKey of methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate?
The InChIKey is VPTTZWPBAVYACD-INMHGKMJSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(21)10-6-5-9-13(19)18-12-8-4-3-7-11(12)14(15(17)18)16(20)22-2/h3-4,7-8,14-15,21H,5-6,9-10H2,1-2H3/t14-,15-,17+/m1/s1.
What are the key properties of methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate?
methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S,11aR,12R)-11-hydroxy-11-methyl-6-oxo-7,8,9,10,11a,12-hexahydroazocino[1,2-a]indole-12-carboxylate is sourced from PubChem (CID 46243286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).