ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate

C17H24N4O4 — CID 39353516

IUPACethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate
SMILESCCOC(=O)[C@@]12CN(N(C)C)C(=O)[C@@]1(N)N(C)c1ccc(OC)cc12
InChIInChI=1S/C17H24N4O4/c1-6-25-15(23)16-10-21(19(2)3)14(22)17(16,18)20(4)13-8-7-11(24-5)9-12(13)16/h7-9H,6,10,18H2,1-5H3/t16-,17+/m0/s1
InChIKeyQSWQKVYWGPWECO-DLBZAZTESA-N
MW348.40 g/mol
LogP-0.08
Rot. Bonds4

About ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate

ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate (PubChem CID 39353516) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate
PubChem CID39353516
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nameethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate
SMILESCCOC(=O)[C@@]12CN(N(C)C)C(=O)[C@@]1(N)N(C)c1ccc(OC)cc12
InChIInChI=1S/C17H24N4O4/c1-6-25-15(23)16-10-21(19(2)3)14(22)17(16,18)20(4)13-8-7-11(24-5)9-12(13)16/h7-9H,6,10,18H2,1-5H3/t16-,17+/m0/s1
InChIKeyQSWQKVYWGPWECO-DLBZAZTESA-N
XLogP-0.08
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-3a-(trimethylsilylamino)-1H-pyrrolo[3,4-b]indole-8b-carboxylate
CID 91741804
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate
CID 101274716
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
3a-amino-2-cyclohexyl-7-methoxy-4,8b-dimethyl-1H-pyrrolo[3,4-b]indol-3-one
CID 51055665
ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate
CID 102289583
(3R)-1'-[2-(2-chloro-4-methoxyphenyl)acetyl]-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104175
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
5-methoxy-1-methyl-1'-(2-phenoxyacetyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 53177255
ethyl 6-methoxy-2H-quinazoline-1-carboxylate
CID 135058372

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate?
The IUPAC name of ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate (CID 39353516) is ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate.
What is the SMILES notation for ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate?
The canonical SMILES for ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate is CCOC(=O)[C@@]12CN(N(C)C)C(=O)[C@@]1(N)N(C)c1ccc(OC)cc12.
What is the InChIKey of ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate?
The InChIKey is QSWQKVYWGPWECO-DLBZAZTESA-N. The full InChI is InChI=1S/C17H24N4O4/c1-6-25-15(23)16-10-21(19(2)3)14(22)17(16,18)20(4)13-8-7-11(24-5)9-12(13)16/h7-9H,6,10,18H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate?
ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate has a molecular weight of 348.40 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate is sourced from PubChem (CID 39353516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).