(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one

C17H19ClN2O — CID 71604834

IUPAC(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESC[C@]12CCCC(=O)N1[C@H](CCl)Cc1c2[nH]c2ccccc12
InChIInChI=1S/C17H19ClN2O/c1-17-8-4-7-15(21)20(17)11(10-18)9-13-12-5-2-3-6-14(12)19-16(13)17/h2-3,5-6,11,19H,4,7-10H2,1H3/t11-,17+/m0/s1
InChIKeyWXBRJYTUOSBDSC-APPDUMDISA-N
MW302.80 g/mol
LogP3.56
Rot. Bonds1

About (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one

(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one (PubChem CID 71604834) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
PubChem CID71604834
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESC[C@]12CCCC(=O)N1[C@H](CCl)Cc1c2[nH]c2ccccc12
InChIInChI=1S/C17H19ClN2O/c1-17-8-4-7-15(21)20(17)11(10-18)9-13-12-5-2-3-6-14(12)19-16(13)17/h2-3,5-6,11,19H,4,7-10H2,1H3/t11-,17+/m0/s1
InChIKeyWXBRJYTUOSBDSC-APPDUMDISA-N
XLogP3.56
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 92509201
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
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CID 3698456
1-O-ethyl 6-O-methyl (1S,6S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1,6-dicarboxylate
CID 101256715
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
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CID 24747189
(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
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Frequently Asked Questions

What is the IUPAC name of (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The IUPAC name of (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one (CID 71604834) is (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The canonical SMILES for (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one is C[C@]12CCCC(=O)N1[C@H](CCl)Cc1c2[nH]c2ccccc12.
What is the InChIKey of (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The InChIKey is WXBRJYTUOSBDSC-APPDUMDISA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-17-8-4-7-15(21)20(17)11(10-18)9-13-12-5-2-3-6-14(12)19-16(13)17/h2-3,5-6,11,19H,4,7-10H2,1H3/t11-,17+/m0/s1.
What are the key properties of (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one has a molecular weight of 302.80 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 71604834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).