dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate

C24H28N2O6S — CID 102125233

IUPACdimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[C@H]2N1C(=O)OC
InChIInChI=1S/C24H28N2O6S/c1-24(2,3)15-10-12-16(13-11-15)33(29,30)26-19-9-7-6-8-17(19)18-14-20(22(27)31-4)25(21(18)26)23(28)32-5/h6-13,18,20-21H,14H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyZIPPIMKSHPGFAH-CEWLAPEOSA-N
MW472.56 g/mol
LogP3.62
Rot. Bonds3

About dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate

dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate (PubChem CID 102125233) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
PubChem CID102125233
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Namedimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[C@H]2N1C(=O)OC
InChIInChI=1S/C24H28N2O6S/c1-24(2,3)15-10-12-16(13-11-15)33(29,30)26-19-9-7-6-8-17(19)18-14-20(22(27)31-4)25(21(18)26)23(28)32-5/h6-13,18,20-21H,14H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyZIPPIMKSHPGFAH-CEWLAPEOSA-N
XLogP3.62
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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,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
1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 55598551
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)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 66845754
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate (CID 102125233) is dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate is COC(=O)[C@H]1C[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[C@H]2N1C(=O)OC.
What is the InChIKey of dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate?
The InChIKey is ZIPPIMKSHPGFAH-CEWLAPEOSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-24(2,3)15-10-12-16(13-11-15)33(29,30)26-19-9-7-6-8-17(19)18-14-20(22(27)31-4)25(21(18)26)23(28)32-5/h6-13,18,20-21H,14H2,1-5H3/t18-,20+,21+/m0/s1.
What are the key properties of dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate?
dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.62, 3 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-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 102125233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).