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

C17H21ClFNO3 — CID 11949117

IUPACmethyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)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]2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFNO3/c1-23-17(22)16-7-10-5-6-11(21)8-15(10)20(16)9-12-13(18)3-2-4-14(12)19/h2-4,10-11,15-16,21H,5-9H2,1H3/t10-,11+,15-,16+/m0/s1
InChIKeyOMVZRZXKULSKQI-KTQGLZRJSA-N
MW341.81 g/mol
LogP2.76
Rot. Bonds3

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

methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949117) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949117
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Namemethyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)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]2N1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFNO3/c1-23-17(22)16-7-10-5-6-11(21)8-15(10)20(16)9-12-13(18)3-2-4-14(12)19/h2-4,10-11,15-16,21H,5-9H2,1H3/t10-,11+,15-,16+/m0/s1
InChIKeyOMVZRZXKULSKQI-KTQGLZRJSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-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 (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949117) is methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)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]2N1Cc1c(F)cccc1Cl.
What is the InChIKey of methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is OMVZRZXKULSKQI-KTQGLZRJSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c1-23-17(22)16-7-10-5-6-11(21)8-15(10)20(16)9-12-13(18)3-2-4-14(12)19/h2-4,10-11,15-16,21H,5-9H2,1H3/t10-,11+,15-,16+/m0/s1.
What are the key properties of methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 341.81 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,6R,7aS)-1-[(2-chloro-6-fluorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).