dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate

C21H20N2O7S — CID 10026474

IUPACdimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)N1[C@@H]2[C@H](C[C@@]1(C=O)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O7S/c1-29-19(25)21(13-24)12-16-15-10-6-7-11-17(15)23(18(16)22(21)20(26)30-2)31(27,28)14-8-4-3-5-9-14/h3-11,13,16,18H,12H2,1-2H3/t16-,18+,21-/m1/s1
InChIKeyWXACWEQXYMHRRQ-PLMTUMEDSA-N
MW444.47 g/mol
LogP1.89
Rot. Bonds4

About dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate

dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (PubChem CID 10026474) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
PubChem CID10026474
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Namedimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)N1[C@@H]2[C@H](C[C@@]1(C=O)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O7S/c1-29-19(25)21(13-24)12-16-15-10-6-7-11-17(15)23(18(16)22(21)20(26)30-2)31(27,28)14-8-4-3-5-9-14/h3-11,13,16,18H,12H2,1-2H3/t16-,18+,21-/m1/s1
InChIKeyWXACWEQXYMHRRQ-PLMTUMEDSA-N
XLogP1.89
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10049220
dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10343623
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10972985
methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 10384653
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CID 10408701
dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 102125233
(2S,3S)-1-(benzenesulfonyl)-2,3-dimethyl-2,3-dihydroindole
CID 92533105
dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
CID 135069160
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CID 582671
N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide
CID 14983429
methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
CID 134954714
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (CID 10026474) is dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is COC(=O)N1[C@@H]2[C@H](C[C@@]1(C=O)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The InChIKey is WXACWEQXYMHRRQ-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-29-19(25)21(13-24)12-16-15-10-6-7-11-17(15)23(18(16)22(21)20(26)30-2)31(27,28)14-8-4-3-5-9-14/h3-11,13,16,18H,12H2,1-2H3/t16-,18+,21-/m1/s1.
What are the key properties of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate has a molecular weight of 444.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 10026474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).