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

C23H24N2O8S — CID 10972985

IUPACdimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC
InChIInChI=1S/C23H24N2O8S/c1-31-19(26)14-23(21(27)32-2)13-17-16-11-7-8-12-18(16)25(20(17)24(23)22(28)33-3)34(29,30)15-9-5-4-6-10-15/h4-12,17,20H,13-14H2,1-3H3/t17-,20+,23-/m1/s1
InChIKeyKPXKJSSBBPGWKM-DHJUGAMNSA-N
MW488.52 g/mol
LogP2.25
Rot. Bonds5

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

dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (PubChem CID 10972985) has the molecular formula C23H24N2O8S and a molecular weight of 488.52 g/mol. Its IUPAC name is dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
PubChem CID10972985
Molecular FormulaC23H24N2O8S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Namedimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC
InChIInChI=1S/C23H24N2O8S/c1-31-19(26)14-23(21(27)32-2)13-17-16-11-7-8-12-18(16)25(20(17)24(23)22(28)33-3)34(29,30)15-9-5-4-6-10-15/h4-12,17,20H,13-14H2,1-3H3/t17-,20+,23-/m1/s1
InChIKeyKPXKJSSBBPGWKM-DHJUGAMNSA-N
XLogP2.25
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

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-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
methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate
CID 86602001
(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 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The IUPAC name of 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) is dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-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-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is COC(=O)C[C@@]1(C(=O)OC)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC.
What is the InChIKey of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The InChIKey is KPXKJSSBBPGWKM-DHJUGAMNSA-N. The full InChI is InChI=1S/C23H24N2O8S/c1-31-19(26)14-23(21(27)32-2)13-17-16-11-7-8-12-18(16)25(20(17)24(23)22(28)33-3)34(29,30)15-9-5-4-6-10-15/h4-12,17,20H,13-14H2,1-3H3/t17-,20+,23-/m1/s1.
What are the key properties of dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate has a molecular weight of 488.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-(2-methoxy-2-oxoethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 10972985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).