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

C17H21F2NO3 — CID 53491406

IUPACmethyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-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]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C17H21F2NO3/c1-23-17(22)16-7-10-2-4-13(21)8-15(10)20(16)9-11-6-12(18)3-5-14(11)19/h3,5-6,10,13,15-16,21H,2,4,7-9H2,1H3/t10-,13-,15-,16+/m1/s1
InChIKeyNRZRNVQRTSEWHD-NMFKLSHFSA-N
MW325.36 g/mol
LogP2.24
Rot. Bonds3

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

methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 53491406) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID53491406
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namemethyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-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]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C17H21F2NO3/c1-23-17(22)16-7-10-2-4-13(21)8-15(10)20(16)9-11-6-12(18)3-5-14(11)19/h3,5-6,10,13,15-16,21H,2,4,7-9H2,1H3/t10-,13-,15-,16+/m1/s1
InChIKeyNRZRNVQRTSEWHD-NMFKLSHFSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-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,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 53491406) is methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-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]2N1Cc1cc(F)ccc1F.
What is the InChIKey of methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is NRZRNVQRTSEWHD-NMFKLSHFSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-23-17(22)16-7-10-2-4-13(21)8-15(10)20(16)9-11-6-12(18)3-5-14(11)19/h3,5-6,10,13,15-16,21H,2,4,7-9H2,1H3/t10-,13-,15-,16+/m1/s1.
What are the key properties of methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 53491406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).