2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol

C18H24N2O — CID 10171643

IUPAC2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C18H24N2O/c1-18(2,21)14-7-5-10-20-11-9-13-12-6-3-4-8-15(12)19-16(13)17(14)20/h3-4,6,8,14,17,19,21H,5,7,9-11H2,1-2H3/t14-,17-/m0/s1
InChIKeyLNSHZERGYPTJQP-YOEHRIQHSA-N
MW284.40 g/mol
LogP3.25
Rot. Bonds1

About 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol

2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol (PubChem CID 10171643) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol
PubChem CID10171643
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C18H24N2O/c1-18(2,21)14-7-5-10-20-11-9-13-12-6-3-4-8-15(12)19-16(13)17(14)20/h3-4,6,8,14,17,19,21H,5,7,9-11H2,1-2H3/t14-,17-/m0/s1
InChIKeyLNSHZERGYPTJQP-YOEHRIQHSA-N
XLogP3.25
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
1-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)ethanol
CID 68817015
(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-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
(3S)-7,17-diazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 168939672
(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one
CID 10125500
[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
CID 11069611
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10286084
4-methylidene-3-oxa-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 134946779
1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone
CID 163029583
1-(1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl)ethanone
CID 73233018

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol?
The IUPAC name of 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol (CID 10171643) is 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol is CC(C)(O)[C@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12.
What is the InChIKey of 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol?
The InChIKey is LNSHZERGYPTJQP-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H24N2O/c1-18(2,21)14-7-5-10-20-11-9-13-12-6-3-4-8-15(12)19-16(13)17(14)20/h3-4,6,8,14,17,19,21H,5,7,9-11H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol?
2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol has a molecular weight of 284.40 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol is sourced from PubChem (CID 10171643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).