2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile

C16H17N3 — CID 10399916

IUPAC2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile
SMILESN#CCc1ccc2[nH]c3c(c2c1)CCN1CCCC31
InChIInChI=1S/C16H17N3/c17-7-5-11-3-4-14-13(10-11)12-6-9-19-8-1-2-15(19)16(12)18-14/h3-4,10,15,18H,1-2,5-6,8-9H2
InChIKeyQSBZNTMMTPDTKF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.93
Rot. Bonds1

About 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile

2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile (PubChem CID 10399916) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile
PubChem CID10399916
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile
SMILESN#CCc1ccc2[nH]c3c(c2c1)CCN1CCCC31
InChIInChI=1S/C16H17N3/c17-7-5-11-3-4-14-13(10-11)12-6-9-19-8-1-2-15(19)16(12)18-14/h3-4,10,15,18H,1-2,5-6,8-9H2
InChIKeyQSBZNTMMTPDTKF-UHFFFAOYSA-N
XLogP2.93
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.93
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

9-fluoro-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101098380
(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetonitrile
CID 12562356
(8-amino-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanol
CID 153493829
(6-ethyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methanamine
CID 82386113
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one
CID 130423805
(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 90675248
2-[3-[(dimethylamino)methyl]-1H-indol-5-yl]acetonitrile
CID 170886401
(1S)-1-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-1-ol
CID 24840664
2-[(1S,2S,13R,21R)-22-but-3-enyl-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]acetonitrile
CID 10718506
(3S)-7,17-diazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 168939672

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile?
The IUPAC name of 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile (CID 10399916) is 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile.
What is the SMILES notation for 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile?
The canonical SMILES for 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile is N#CCc1ccc2[nH]c3c(c2c1)CCN1CCCC31.
What is the InChIKey of 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile?
The InChIKey is QSBZNTMMTPDTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-7-5-11-3-4-14-13(10-11)12-6-9-19-8-1-2-15(19)16(12)18-14/h3-4,10,15,18H,1-2,5-6,8-9H2.
What are the key properties of 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile?
2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indol-8-yl)acetonitrile is sourced from PubChem (CID 10399916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).