(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile

C22H21N3 — CID 10806131

IUPAC(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile
SMILESN#C[C@H]1CCN2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@@H]12
InChIInChI=1S/C22H21N3/c23-14-17-10-12-24-13-11-19-18-8-4-5-9-20(18)25(22(19)21(17)24)15-16-6-2-1-3-7-16/h1-9,17,21H,10-13,15H2/t17-,21-/m1/s1
InChIKeyPQZGJYRNMXZLOU-DYESRHJHSA-N
MW327.43 g/mol
LogP4.13
Rot. Bonds2

About (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile

(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile (PubChem CID 10806131) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile.

Molecular Properties

Compound Name(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile
PubChem CID10806131
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile
SMILESN#C[C@H]1CCN2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@@H]12
InChIInChI=1S/C22H21N3/c23-14-17-10-12-24-13-11-19-18-8-4-5-9-20(18)25(22(19)21(17)24)15-16-6-2-1-3-7-16/h1-9,17,21H,10-13,15H2/t17-,21-/m1/s1
InChIKeyPQZGJYRNMXZLOU-DYESRHJHSA-N
XLogP4.13
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91115191
2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde
CID 91136598
1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 13187005
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
CID 10566218
(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
CID 67866847
(12bS)-12-benzyl-12b-methyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine
CID 86325808
(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
CID 1378091
(1R,12bS)-1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 23242606
1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 68817099
methyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
CID 10916726
(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol
CID 57387254
12-ethyl-2-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 171986129

Frequently Asked Questions

What is the IUPAC name of (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile?
The IUPAC name of (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile (CID 10806131) is (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile.
What is the SMILES notation for (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile?
The canonical SMILES for (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile is N#C[C@H]1CCN2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@@H]12.
What is the InChIKey of (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile?
The InChIKey is PQZGJYRNMXZLOU-DYESRHJHSA-N. The full InChI is InChI=1S/C22H21N3/c23-14-17-10-12-24-13-11-19-18-8-4-5-9-20(18)25(22(19)21(17)24)15-16-6-2-1-3-7-16/h1-9,17,21H,10-13,15H2/t17-,21-/m1/s1.
What are the key properties of (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile?
(1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11bR)-11-benzyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole-1-carbonitrile is sourced from PubChem (CID 10806131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).