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

C17H22ClNO6 — CID 11949127

IUPACmethyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)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]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO6/c1-25-16(23)11-7-17(24)13(6-12(20)14(21)15(17)22)19(11)8-9-2-4-10(18)5-3-9/h2-5,11-15,20-22,24H,6-8H2,1H3/t11-,12-,13+,14-,15-,17-/m0/s1
InChIKeyGTJYTEHWCSVPTC-XSNIPSOOSA-N
MW371.82 g/mol
LogP-0.33
Rot. Bonds3

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

methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949127) has the molecular formula C17H22ClNO6 and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949127
Molecular FormulaC17H22ClNO6
Molecular Weight371.82 g/mol
Exact Mass371.11
IUPAC Namemethyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)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]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO6/c1-25-16(23)11-7-17(24)13(6-12(20)14(21)15(17)22)19(11)8-9-2-4-10(18)5-3-9/h2-5,11-15,20-22,24H,6-8H2,1H3/t11-,12-,13+,14-,15-,17-/m0/s1
InChIKeyGTJYTEHWCSVPTC-XSNIPSOOSA-N
XLogP-0.33
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S,3aR,6S,7aR)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949100
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
methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949143
methyl (2S,3aS,4R,5R,6R,7aR)-1-(2,2-diphenylethyl)-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949153
methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949155
methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949134
methyl (2S,3aS,6R,7aS)-1-[(4-chlorophenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949115
methyl (2S,3aS,4S,5S,6S,7aR)-1-(2,2-diphenylethyl)-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949137
methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949148
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
methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949129
methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949130

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949127) is methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)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,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)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]2N1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is GTJYTEHWCSVPTC-XSNIPSOOSA-N. The full InChI is InChI=1S/C17H22ClNO6/c1-25-16(23)11-7-17(24)13(6-12(20)14(21)15(17)22)19(11)8-9-2-4-10(18)5-3-9/h2-5,11-15,20-22,24H,6-8H2,1H3/t11-,12-,13+,14-,15-,17-/m0/s1.
What are the key properties of methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 371.82 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,4S,5S,6S,7aR)-1-[(4-chlorophenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).