methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate

C23H25N3O5 — CID 12501381

IUPACmethyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate
SMILESCCC1(CC(C#N)C(=O)OC)C(C(=O)OC)C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C23H25N3O5/c1-4-23(11-13(12-24)21(28)30-2)17(22(29)31-3)20(27)26-10-9-15-14-7-5-6-8-16(14)25-18(15)19(23)26/h5-8,13,17,19,25H,4,9-11H2,1-3H3
InChIKeyWOHQOJKVICBICD-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.50
Rot. Bonds5

About methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate

methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate (PubChem CID 12501381) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate
PubChem CID12501381
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate
SMILESCCC1(CC(C#N)C(=O)OC)C(C(=O)OC)C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C23H25N3O5/c1-4-23(11-13(12-24)21(28)30-2)17(22(29)31-3)20(27)26-10-9-15-14-7-5-6-8-16(14)25-18(15)19(23)26/h5-8,13,17,19,25H,4,9-11H2,1-3H3
InChIKeyWOHQOJKVICBICD-UHFFFAOYSA-N
XLogP2.50
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10927955
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile
CID 10661247
methyl 4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 14218278
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-hydroxypropanoic acid
CID 22827346
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate?
The IUPAC name of methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate (CID 12501381) is methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate is CCC1(CC(C#N)C(=O)OC)C(C(=O)OC)C(=O)N2CCc3c([nH]c4ccccc34)C21.
What is the InChIKey of methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate?
The InChIKey is WOHQOJKVICBICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-23(11-13(12-24)21(28)30-2)17(22(29)31-3)20(27)26-10-9-15-14-7-5-6-8-16(14)25-18(15)19(23)26/h5-8,13,17,19,25H,4,9-11H2,1-3H3.
What are the key properties of methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate?
methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate is sourced from PubChem (CID 12501381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).