(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

C18H23N3O2 — CID 46902352

IUPAC(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCN[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C18H23N3O2/c1-10(22)16-14(19-2)9-15-17-12(7-8-21(15)18(16)23)11-5-3-4-6-13(11)20-17/h3-6,10,14-16,19-20,22H,7-9H2,1-2H3/t10-,14-,15-,16-/m0/s1
InChIKeyCRTBTEZWMSONDF-MVWHLILJSA-N
MW313.40 g/mol
LogP1.58
Rot. Bonds2

About (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (PubChem CID 46902352) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
PubChem CID46902352
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCN[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O
InChIInChI=1S/C18H23N3O2/c1-10(22)16-14(19-2)9-15-17-12(7-8-21(15)18(16)23)11-5-3-4-6-13(11)20-17/h3-6,10,14-16,19-20,22H,7-9H2,1-2H3/t10-,14-,15-,16-/m0/s1
InChIKeyCRTBTEZWMSONDF-MVWHLILJSA-N
XLogP1.58
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The IUPAC name of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (CID 46902352) is (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The canonical SMILES for (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is CN[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O.
What is the InChIKey of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The InChIKey is CRTBTEZWMSONDF-MVWHLILJSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-10(22)16-14(19-2)9-15-17-12(7-8-21(15)18(16)23)11-5-3-4-6-13(11)20-17/h3-6,10,14-16,19-20,22H,7-9H2,1-2H3/t10-,14-,15-,16-/m0/s1.
What are the key properties of (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one has a molecular weight of 313.40 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-2-(methylamino)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 46902352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).