diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate

C21H28N2O5 — CID 102139861

IUPACdiethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate
SMILESCCOC(=O)C1C[C@@]2(C(=O)OCC)c3ccccc3N(C(=O)C(C)(C)C)[C@H]2N1
InChIInChI=1S/C21H28N2O5/c1-6-27-16(24)14-12-21(19(26)28-7-2)13-10-8-9-11-15(13)23(17(21)22-14)18(25)20(3,4)5/h8-11,14,17,22H,6-7,12H2,1-5H3/t14?,17-,21-/m1/s1
InChIKeyIXDYIYDTGSVDJD-OOJFQMAISA-N
MW388.46 g/mol
LogP2.13
Rot. Bonds4

About diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate

diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate (PubChem CID 102139861) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate
PubChem CID102139861
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namediethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate
SMILESCCOC(=O)C1C[C@@]2(C(=O)OCC)c3ccccc3N(C(=O)C(C)(C)C)[C@H]2N1
InChIInChI=1S/C21H28N2O5/c1-6-27-16(24)14-12-21(19(26)28-7-2)13-10-8-9-11-15(13)23(17(21)22-14)18(25)20(3,4)5/h8-11,14,17,22H,6-7,12H2,1-5H3/t14?,17-,21-/m1/s1
InChIKeyIXDYIYDTGSVDJD-OOJFQMAISA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
tert-butyl (2S,3aR,8bR)-2-carbamoyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylate
CID 177438453
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
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4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
CID 118440208
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
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diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid
CID 141399125
diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
CID 12719751
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate?
The IUPAC name of diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate (CID 102139861) is diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate.
What is the SMILES notation for diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate?
The canonical SMILES for diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate is CCOC(=O)C1C[C@@]2(C(=O)OCC)c3ccccc3N(C(=O)C(C)(C)C)[C@H]2N1.
What is the InChIKey of diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate?
The InChIKey is IXDYIYDTGSVDJD-OOJFQMAISA-N. The full InChI is InChI=1S/C21H28N2O5/c1-6-27-16(24)14-12-21(19(26)28-7-2)13-10-8-9-11-15(13)23(17(21)22-14)18(25)20(3,4)5/h8-11,14,17,22H,6-7,12H2,1-5H3/t14?,17-,21-/m1/s1.
What are the key properties of diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate?
diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate is sourced from PubChem (CID 102139861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).