dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate

C21H21FN2O6S — CID 10343623

IUPACdimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)N1[C@H]2[C@@H](C[C@]1(CF)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21FN2O6S/c1-29-19(25)21(13-22)12-16-15-10-6-7-11-17(15)24(18(16)23(21)20(26)30-2)31(27,28)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/t16-,18+,21-/m0/s1
InChIKeyFMLFVDAYNTVJLY-CDXJDZJCSA-N
MW448.47 g/mol
LogP2.66
Rot. Bonds4

About dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate

dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (PubChem CID 10343623) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
PubChem CID10343623
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Namedimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)N1[C@H]2[C@@H](C[C@]1(CF)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21FN2O6S/c1-29-19(25)21(13-22)12-16-15-10-6-7-11-17(15)24(18(16)23(21)20(26)30-2)31(27,28)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/t16-,18+,21-/m0/s1
InChIKeyFMLFVDAYNTVJLY-CDXJDZJCSA-N
XLogP2.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10049220
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10026474
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
3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11017149
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
diethyl (3R,9aR)-9-(benzenesulfonyl)-3-methoxy-3,9a-dihydropyridazino[3,4-b]indole-1,2-dicarboxylate
CID 15722933
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (CID 10343623) is dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is COC(=O)N1[C@H]2[C@@H](C[C@]1(CF)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The InChIKey is FMLFVDAYNTVJLY-CDXJDZJCSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-29-19(25)21(13-22)12-16-15-10-6-7-11-17(15)24(18(16)23(21)20(26)30-2)31(27,28)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/t16-,18+,21-/m0/s1.
What are the key properties of dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate has a molecular weight of 448.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3aR,8bS)-4-(benzenesulfonyl)-2-(fluoromethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 10343623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).