methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C18H25NO4 — CID 11949114

IUPACmethyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-22-15-7-3-12(4-8-15)11-19-16-10-14(20)6-5-13(16)9-17(19)18(21)23-2/h3-4,7-8,13-14,16-17,20H,5-6,9-11H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyBNLMZNHYUQVKBY-FSDCSDTHSA-N
MW319.40 g/mol
LogP1.97
Rot. Bonds4

About methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949114) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949114
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-22-15-7-3-12(4-8-15)11-19-16-10-14(20)6-5-13(16)9-17(19)18(21)23-2/h3-4,7-8,13-14,16-17,20H,5-6,9-11H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyBNLMZNHYUQVKBY-FSDCSDTHSA-N
XLogP1.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949114) is methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is BNLMZNHYUQVKBY-FSDCSDTHSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-15-7-3-12(4-8-15)11-19-16-10-14(20)6-5-13(16)9-17(19)18(21)23-2/h3-4,7-8,13-14,16-17,20H,5-6,9-11H2,1-2H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).