3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide

C23H31N3O — CID 70416982

IUPAC3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
SMILESCC[C@]1(CCC(=O)NC2CC2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C23H31N3O/c1-2-23(13-10-20(27)24-16-8-9-16)12-5-14-26-15-11-18-17-6-3-4-7-19(17)25-21(18)22(23)26/h3-4,6-7,16,22,25H,2,5,8-15H2,1H3,(H,24,27)/t22-,23-/m1/s1
InChIKeyKIQHNMGSOLCOLM-DHIUTWEWSA-N
MW365.52 g/mol
LogP4.32
Rot. Bonds5

About 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide

3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide (PubChem CID 70416982) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
PubChem CID70416982
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
SMILESCC[C@]1(CCC(=O)NC2CC2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C23H31N3O/c1-2-23(13-10-20(27)24-16-8-9-16)12-5-14-26-15-11-18-17-6-3-4-7-19(17)25-21(18)22(23)26/h3-4,6-7,16,22,25H,2,5,8-15H2,1H3,(H,24,27)/t22-,23-/m1/s1
InChIKeyKIQHNMGSOLCOLM-DHIUTWEWSA-N
XLogP4.32
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide (CID 70416982) is 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide is CC[C@]1(CCC(=O)NC2CC2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.
What is the InChIKey of 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide?
The InChIKey is KIQHNMGSOLCOLM-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31N3O/c1-2-23(13-10-20(27)24-16-8-9-16)12-5-14-26-15-11-18-17-6-3-4-7-19(17)25-21(18)22(23)26/h3-4,6-7,16,22,25H,2,5,8-15H2,1H3,(H,24,27)/t22-,23-/m1/s1.
What are the key properties of 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide?
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide has a molecular weight of 365.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 70416982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).