2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile

C19H23N3 — CID 11044585

IUPAC2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
SMILESCC[C@H]1C[C@H](CC#N)[C@@H]2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C19H23N3/c1-2-13-11-14(7-9-20)19-18-16(8-10-22(19)12-13)15-5-3-4-6-17(15)21-18/h3-6,13-14,19,21H,2,7-8,10-12H2,1H3/t13-,14-,19+/m0/s1
InChIKeyYNGREDQOHXLJLN-CKFHNAJUSA-N
MW293.41 g/mol
LogP4.03
Rot. Bonds2

About 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile

2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile (PubChem CID 11044585) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
PubChem CID11044585
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
SMILESCC[C@H]1C[C@H](CC#N)[C@@H]2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C19H23N3/c1-2-13-11-14(7-9-20)19-18-16(8-10-22(19)12-13)15-5-3-4-6-17(15)21-18/h3-6,13-14,19,21H,2,7-8,10-12H2,1H3/t13-,14-,19+/m0/s1
InChIKeyYNGREDQOHXLJLN-CKFHNAJUSA-N
XLogP4.03
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 100937961
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
(1S)-1-[(1S,3S,12bS)-1-(hydroxymethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol
CID 11022980
(15S)-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene
CID 146507207
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 10381147
(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 165020189
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile
CID 132522334
(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872716
(1S)-1-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-1-ol
CID 24840664
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile (CID 11044585) is 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile is CC[C@H]1C[C@H](CC#N)[C@@H]2c3[nH]c4ccccc4c3CCN2C1.
What is the InChIKey of 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile?
The InChIKey is YNGREDQOHXLJLN-CKFHNAJUSA-N. The full InChI is InChI=1S/C19H23N3/c1-2-13-11-14(7-9-20)19-18-16(8-10-22(19)12-13)15-5-3-4-6-17(15)21-18/h3-6,13-14,19,21H,2,7-8,10-12H2,1H3/t13-,14-,19+/m0/s1.
What are the key properties of 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile?
2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile has a molecular weight of 293.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile is sourced from PubChem (CID 11044585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).