[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid

C16H19N3O9S — CID 54762432

IUPAC[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid
SMILESCOC(=O)[C@@H]1C[C@]2(NS(=O)(=O)O)c3ccccc3N(C(=O)OC)[C@@H]2N1C(=O)OC
InChIInChI=1S/C16H19N3O9S/c1-26-12(20)11-8-16(17-29(23,24)25)9-6-4-5-7-10(9)18(14(21)27-2)13(16)19(11)15(22)28-3/h4-7,11,13,17H,8H2,1-3H3,(H,23,24,25)/t11-,13+,16-/m0/s1
InChIKeyTZRKJURYSLLQJC-GHJWDPDVSA-N
MW429.41 g/mol
LogP0.20
Rot. Bonds3

About [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid

[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid (PubChem CID 54762432) has the molecular formula C16H19N3O9S and a molecular weight of 429.41 g/mol. Its IUPAC name is [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid.

Molecular Properties

Compound Name[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid
PubChem CID54762432
Molecular FormulaC16H19N3O9S
Molecular Weight429.41 g/mol
Exact Mass429.08
IUPAC Name[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid
SMILESCOC(=O)[C@@H]1C[C@]2(NS(=O)(=O)O)c3ccccc3N(C(=O)OC)[C@@H]2N1C(=O)OC
InChIInChI=1S/C16H19N3O9S/c1-26-12(20)11-8-16(17-29(23,24)25)9-6-4-5-7-10(9)18(14(21)27-2)13(16)19(11)15(22)28-3/h4-7,11,13,17H,8H2,1-3H3,(H,23,24,25)/t11-,13+,16-/m0/s1
InChIKeyTZRKJURYSLLQJC-GHJWDPDVSA-N
XLogP0.20
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
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
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
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)-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
dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
CID 10567629
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
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid?
The IUPAC name of [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid (CID 54762432) is [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid.
What is the SMILES notation for [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid?
The canonical SMILES for [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid is COC(=O)[C@@H]1C[C@]2(NS(=O)(=O)O)c3ccccc3N(C(=O)OC)[C@@H]2N1C(=O)OC.
What is the InChIKey of [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid?
The InChIKey is TZRKJURYSLLQJC-GHJWDPDVSA-N. The full InChI is InChI=1S/C16H19N3O9S/c1-26-12(20)11-8-16(17-29(23,24)25)9-6-4-5-7-10(9)18(14(21)27-2)13(16)19(11)15(22)28-3/h4-7,11,13,17H,8H2,1-3H3,(H,23,24,25)/t11-,13+,16-/m0/s1.
What are the key properties of [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid?
[(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid has a molecular weight of 429.41 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,8bS)-2,3,4-tris(methoxycarbonyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]sulfamic acid is sourced from PubChem (CID 54762432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).