methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate

C18H22F3NO6 — CID 11949142

IUPACmethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO6/c1-28-16(26)11-7-17(27)13(6-12(23)14(24)15(17)25)22(11)8-9-2-4-10(5-3-9)18(19,20)21/h2-5,11-15,23-25,27H,6-8H2,1H3/t11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyURCLFZFPNRQCDJ-CXECBNLGSA-N
MW405.37 g/mol
LogP0.04
Rot. Bonds3

About methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate

methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949142) has the molecular formula C18H22F3NO6 and a molecular weight of 405.37 g/mol. Its IUPAC name is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949142
Molecular FormulaC18H22F3NO6
Molecular Weight405.37 g/mol
Exact Mass405.14
IUPAC Namemethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO6/c1-28-16(26)11-7-17(27)13(6-12(23)14(24)15(17)25)22(11)8-9-2-4-10(5-3-9)18(19,20)21/h2-5,11-15,23-25,27H,6-8H2,1H3/t11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyURCLFZFPNRQCDJ-CXECBNLGSA-N
XLogP0.04
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949142) is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is URCLFZFPNRQCDJ-CXECBNLGSA-N. The full InChI is InChI=1S/C18H22F3NO6/c1-28-16(26)11-7-17(27)13(6-12(23)14(24)15(17)25)22(11)8-9-2-4-10(5-3-9)18(19,20)21/h2-5,11-15,23-25,27H,6-8H2,1H3/t11-,12+,13+,14+,15+,17-/m0/s1.
What are the key properties of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 405.37 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).