trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C23H24N2O7 — CID 132965749

IUPACtrimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(c3cc(C)ccc3O)c3ccccc3N(C(=O)OC)[C@@H]2N1C(=O)OC
InChIInChI=1S/C23H24N2O7/c1-13-9-10-18(26)15(11-13)23-12-17(19(27)30-2)25(22(29)32-4)20(23)24(21(28)31-3)16-8-6-5-7-14(16)23/h5-11,17,20,26H,12H2,1-4H3/t17-,20+,23+/m0/s1
InChIKeyUYKFRWHDGOIHEE-XTQVGHSUSA-N
MW440.45 g/mol
LogP2.91
Rot. Bonds2

About trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 132965749) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
PubChem CID132965749
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Nametrimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(c3cc(C)ccc3O)c3ccccc3N(C(=O)OC)[C@@H]2N1C(=O)OC
InChIInChI=1S/C23H24N2O7/c1-13-9-10-18(26)15(11-13)23-12-17(19(27)30-2)25(22(29)32-4)20(23)24(21(28)31-3)16-8-6-5-7-14(16)23/h5-11,17,20,26H,12H2,1-4H3/t17-,20+,23+/m0/s1
InChIKeyUYKFRWHDGOIHEE-XTQVGHSUSA-N
XLogP2.91
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate with MolForge

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Related Compounds

trimethyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11799225
[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid
CID 54762432
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
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
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
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
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
14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate
CID 16759804
3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 177449253
3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102478930
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

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 132965749) is trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is COC(=O)[C@@H]1C[C@]2(c3cc(C)ccc3O)c3ccccc3N(C(=O)OC)[C@@H]2N1C(=O)OC.
What is the InChIKey of trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The InChIKey is UYKFRWHDGOIHEE-XTQVGHSUSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-13-9-10-18(26)15(11-13)23-12-17(19(27)30-2)25(22(29)32-4)20(23)24(21(28)31-3)16-8-6-5-7-14(16)23/h5-11,17,20,26H,12H2,1-4H3/t17-,20+,23+/m0/s1.
What are the key properties of trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 440.45 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 132965749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).