methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

C19H20N2O4S — CID 10384653

IUPACmethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C19H20N2O4S/c1-13-12-16-15-10-6-7-11-17(15)21(18(16)20(13)19(22)25-2)26(23,24)14-8-4-3-5-9-14/h3-11,13,16,18H,12H2,1-2H3/t13-,16-,18+/m1/s1
InChIKeyMLJYQWWRYPWNEN-QBIMZIAESA-N
MW372.45 g/mol
LogP3.17
Rot. Bonds2

About methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 10384653) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
PubChem CID10384653
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C19H20N2O4S/c1-13-12-16-15-10-6-7-11-17(15)21(18(16)20(13)19(22)25-2)26(23,24)14-8-4-3-5-9-14/h3-11,13,16,18H,12H2,1-2H3/t13-,16-,18+/m1/s1
InChIKeyMLJYQWWRYPWNEN-QBIMZIAESA-N
XLogP3.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10026474
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
(2S,3S)-1-(benzenesulfonyl)-2,3-dimethyl-2,3-dihydroindole
CID 92533105
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671
N-[4-[[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 6553976
(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136585449
2-methyl-1-(4-methylphenyl)sulfonyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
CID 588949
methyl N-[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]carbamate
CID 2998844

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (CID 10384653) is methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is COC(=O)N1[C@H](C)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21.
What is the InChIKey of methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is MLJYQWWRYPWNEN-QBIMZIAESA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-12-16-15-10-6-7-11-17(15)21(18(16)20(13)19(22)25-2)26(23,24)14-8-4-3-5-9-14/h3-11,13,16,18H,12H2,1-2H3/t13-,16-,18+/m1/s1.
What are the key properties of methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 10384653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).