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

C21H24N2O4S — CID 10408701

IUPACmethyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESCOC(=O)N1[C@H](C(C)C)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C21H24N2O4S/c1-14(2)19-13-17-16-11-7-8-12-18(16)23(20(17)22(19)21(24)27-3)28(25,26)15-9-5-4-6-10-15/h4-12,14,17,19-20H,13H2,1-3H3/t17-,19+,20+/m1/s1
InChIKeyDSJZJDAHDNNYNS-HOJAQTOUSA-N
MW400.50 g/mol
LogP3.80
Rot. Bonds3

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

methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 10408701) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
PubChem CID10408701
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESCOC(=O)N1[C@H](C(C)C)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C21H24N2O4S/c1-14(2)19-13-17-16-11-7-8-12-18(16)23(20(17)22(19)21(24)27-3)28(25,26)15-9-5-4-6-10-15/h4-12,14,17,19-20H,13H2,1-3H3/t17-,19+,20+/m1/s1
InChIKeyDSJZJDAHDNNYNS-HOJAQTOUSA-N
XLogP3.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
methyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11019915
dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
CID 135069160
4-(benzenesulfonyl)-2,6-bis(methoxymethyl)-1-methylpiperazine
CID 67277826

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (CID 10408701) is methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is COC(=O)N1[C@H](C(C)C)C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21.
What is the InChIKey of methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is DSJZJDAHDNNYNS-HOJAQTOUSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(2)19-13-17-16-11-7-8-12-18(16)23(20(17)22(19)21(24)27-3)28(25,26)15-9-5-4-6-10-15/h4-12,14,17,19-20H,13H2,1-3H3/t17-,19+,20+/m1/s1.
What are the key properties of methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,8bR)-4-(benzenesulfonyl)-2-propan-2-yl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 10408701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).