[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate

C17H22F3NO4S — CID 102234491

IUPAC[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cccc([C@]23CCCC[C@H]2N(C)CC3)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H22F3NO4S/c1-21-11-10-16(9-4-3-8-14(16)21)12-6-5-7-13(24-2)15(12)25-26(22,23)17(18,19)20/h5-7,14H,3-4,8-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyBIBHXOFMAMCJDJ-GDBMZVCRSA-N
MW393.43 g/mol
LogP3.44
Rot. Bonds4

About [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate

[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 102234491) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate
PubChem CID102234491
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Name[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cccc([C@]23CCCC[C@H]2N(C)CC3)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H22F3NO4S/c1-21-11-10-16(9-4-3-8-14(16)21)12-6-5-7-13(24-2)15(12)25-26(22,23)17(18,19)20/h5-7,14H,3-4,8-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyBIBHXOFMAMCJDJ-GDBMZVCRSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate
CID 135016339
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 177061402
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 87980579
[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
CID 58912078
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
5-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2-methoxypyridin-3-ol
CID 177061500
5-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-carboxylic acid
CID 115057152

Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate (CID 102234491) is [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate is COc1cccc([C@]23CCCC[C@H]2N(C)CC3)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is BIBHXOFMAMCJDJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-21-11-10-16(9-4-3-8-14(16)21)12-6-5-7-13(24-2)15(12)25-26(22,23)17(18,19)20/h5-7,14H,3-4,8-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate?
[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 393.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102234491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).