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

C21H22N2O7S — CID 10049220

IUPACdimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)N1[C@@H]2[C@H](C[C@@]1(OC)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O7S/c1-28-19(24)21(30-3)13-16-15-11-7-8-12-17(15)23(18(16)22(21)20(25)29-2)31(26,27)14-9-5-4-6-10-14/h4-12,16,18H,13H2,1-3H3/t16-,18+,21-/m1/s1
InChIKeyUDJGKSXFJKNEJV-PLMTUMEDSA-N
MW446.48 g/mol
LogP2.29
Rot. Bonds4

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

dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (PubChem CID 10049220) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
PubChem CID10049220
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namedimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)N1[C@@H]2[C@H](C[C@@]1(OC)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O7S/c1-28-19(24)21(30-3)13-16-15-11-7-8-12-17(15)23(18(16)22(21)20(25)29-2)31(26,27)14-9-5-4-6-10-14/h4-12,16,18H,13H2,1-3H3/t16-,18+,21-/m1/s1
InChIKeyUDJGKSXFJKNEJV-PLMTUMEDSA-N
XLogP2.29
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10026474
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
methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
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
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671
methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
CID 67602322
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (CID 10049220) is dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-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-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is COC(=O)N1[C@@H]2[C@H](C[C@@]1(OC)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The InChIKey is UDJGKSXFJKNEJV-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-28-19(24)21(30-3)13-16-15-11-7-8-12-17(15)23(18(16)22(21)20(25)29-2)31(26,27)14-9-5-4-6-10-14/h4-12,16,18H,13H2,1-3H3/t16-,18+,21-/m1/s1.
What are the key properties of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate has a molecular weight of 446.48 g/mol, XLogP of 2.29, 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-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 10049220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).