(6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one

C19H22N2O2 — CID 57402863

IUPAC(6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESC=CCn1c2c(c3ccccc31)C[C@H](CO)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C19H22N2O2/c1-2-10-20-16-7-4-3-6-14(16)15-11-13(12-22)21-17(19(15)20)8-5-9-18(21)23/h2-4,6-7,13,17,22H,1,5,8-12H2/t13-,17+/m1/s1
InChIKeyDIGRRGLKETZHPG-DYVFJYSZSA-N
MW310.40 g/mol
LogP2.80
Rot. Bonds3

About (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one

(6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one (PubChem CID 57402863) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name(6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
PubChem CID57402863
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESC=CCn1c2c(c3ccccc31)C[C@H](CO)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C19H22N2O2/c1-2-10-20-16-7-4-3-6-14(16)15-11-13(12-22)21-17(19(15)20)8-5-9-18(21)23/h2-4,6-7,13,17,22H,1,5,8-12H2/t13-,17+/m1/s1
InChIKeyDIGRRGLKETZHPG-DYVFJYSZSA-N
XLogP2.80
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
The IUPAC name of (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one (CID 57402863) is (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
The canonical SMILES for (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one is C=CCn1c2c(c3ccccc31)C[C@H](CO)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
The InChIKey is DIGRRGLKETZHPG-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-10-20-16-7-4-3-6-14(16)15-11-13(12-22)21-17(19(15)20)8-5-9-18(21)23/h2-4,6-7,13,17,22H,1,5,8-12H2/t13-,17+/m1/s1.
What are the key properties of (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
(6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one has a molecular weight of 310.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12bS)-6-(hydroxymethyl)-12-prop-2-enyl-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 57402863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).