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

C17H21F2NO6 — CID 11949150

IUPACmethyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-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]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C17H21F2NO6/c1-26-16(24)11-6-17(25)13(5-12(21)14(22)15(17)23)20(11)7-8-4-9(18)2-3-10(8)19/h2-4,11-15,21-23,25H,5-7H2,1H3/t11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyXHVJHPULTGOIQH-CXECBNLGSA-N
MW373.35 g/mol
LogP-0.70
Rot. Bonds3

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

methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949150) has the molecular formula C17H21F2NO6 and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949150
Molecular FormulaC17H21F2NO6
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Namemethyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-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]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C17H21F2NO6/c1-26-16(24)11-6-17(25)13(5-12(21)14(22)15(17)23)20(11)7-8-4-9(18)2-3-10(8)19/h2-4,11-15,21-23,25H,5-7H2,1H3/t11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyXHVJHPULTGOIQH-CXECBNLGSA-N
XLogP-0.70
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-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)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949150) is methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-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]2N1Cc1cc(F)ccc1F.
What is the InChIKey of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is XHVJHPULTGOIQH-CXECBNLGSA-N. The full InChI is InChI=1S/C17H21F2NO6/c1-26-16(24)11-6-17(25)13(5-12(21)14(22)15(17)23)20(11)7-8-4-9(18)2-3-10(8)19/h2-4,11-15,21-23,25H,5-7H2,1H3/t11-,12+,13+,14+,15+,17-/m0/s1.
What are the key properties of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
methyl (2S,3aS,4R,5R,6R,7aR)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 373.35 g/mol, XLogP of -0.70, 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)-1-[(2,5-difluorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).