trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C22H22N2O6Se — CID 11799225

IUPACtrimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2([Se]c3ccccc3)c3ccccc3N(C(=O)OC)[C@H]2N1C(=O)OC
InChIInChI=1S/C22H22N2O6Se/c1-28-18(25)17-13-22(31-14-9-5-4-6-10-14)15-11-7-8-12-16(15)23(20(26)29-2)19(22)24(17)21(27)30-3/h4-12,17,19H,13H2,1-3H3/t17-,19-,22+/m0/s1
InChIKeyBLHRIRVCNWQWAX-LQBOVUBWSA-N
MW489.39 g/mol
LogP1.84
Rot. Bonds3

About trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 11799225) has the molecular formula C22H22N2O6Se and a molecular weight of 489.39 g/mol. Its IUPAC name is trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
PubChem CID11799225
Molecular FormulaC22H22N2O6Se
Molecular Weight489.39 g/mol
Exact Mass490.06
IUPAC Nametrimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2([Se]c3ccccc3)c3ccccc3N(C(=O)OC)[C@H]2N1C(=O)OC
InChIInChI=1S/C22H22N2O6Se/c1-28-18(25)17-13-22(31-14-9-5-4-6-10-14)15-11-7-8-12-16(15)23(20(26)29-2)19(22)24(17)21(27)30-3/h4-12,17,19H,13H2,1-3H3/t17-,19-,22+/m0/s1
InChIKeyBLHRIRVCNWQWAX-LQBOVUBWSA-N
XLogP1.84
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11169112
3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11250455
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 138453442
[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid
CID 54762432
trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 132965749
3-O,4-O-ditert-butyl 2-O-methyl (2S,3aS,8bR)-8b-[(2S,3aS,8bR)-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102390795
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,3aR,8bR)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 138453445
dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
CID 10567629
dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 102373546
3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 177485680
dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate
CID 11131903

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 11799225) is trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is COC(=O)[C@@H]1C[C@@]2([Se]c3ccccc3)c3ccccc3N(C(=O)OC)[C@H]2N1C(=O)OC.
What is the InChIKey of trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The InChIKey is BLHRIRVCNWQWAX-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H22N2O6Se/c1-28-18(25)17-13-22(31-14-9-5-4-6-10-14)15-11-7-8-12-16(15)23(20(26)29-2)19(22)24(17)21(27)30-3/h4-12,17,19H,13H2,1-3H3/t17-,19-,22+/m0/s1.
What are the key properties of trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 489.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 11799225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).