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

C23H27NO3 — CID 11949120

IUPACmethyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)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(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-27-23(26)22-13-19-11-12-20(25)14-21(19)24(22)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19-22,25H,11-15H2,1H3/t19-,20+,21-,22-/m0/s1
InChIKeyWTXUTKYEZVYCHY-LRSLUSHPSA-N
MW365.47 g/mol
LogP3.63
Rot. Bonds4

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

methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949120) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949120
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)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(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-27-23(26)22-13-19-11-12-20(25)14-21(19)24(22)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19-22,25H,11-15H2,1H3/t19-,20+,21-,22-/m0/s1
InChIKeyWTXUTKYEZVYCHY-LRSLUSHPSA-N
XLogP3.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)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-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949120) is methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)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(-c2ccccc2)cc1.
What is the InChIKey of methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is WTXUTKYEZVYCHY-LRSLUSHPSA-N. The full InChI is InChI=1S/C23H27NO3/c1-27-23(26)22-13-19-11-12-20(25)14-21(19)24(22)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19-22,25H,11-15H2,1H3/t19-,20+,21-,22-/m0/s1.
What are the key properties of methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,6R,7aS)-6-hydroxy-1-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).