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

C25H31N3O2 — CID 70417409

IUPAC3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCC[C@]1(CCC(=O)NCc2ccco2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C25H31N3O2/c1-2-25(13-10-22(29)26-17-18-7-5-16-30-18)12-6-14-28-15-11-20-19-8-3-4-9-21(19)27-23(20)24(25)28/h3-5,7-9,16,24,27H,2,6,10-15,17H2,1H3,(H,26,29)/t24-,25-/m1/s1
InChIKeyGRQDORSSWQRCOX-JWQCQUIFSA-N
MW405.54 g/mol
LogP4.95
Rot. Bonds6

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

3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 70417409) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 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-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID70417409
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCC[C@]1(CCC(=O)NCc2ccco2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C25H31N3O2/c1-2-25(13-10-22(29)26-17-18-7-5-16-30-18)12-6-14-28-15-11-20-19-8-3-4-9-21(19)27-23(20)24(25)28/h3-5,7-9,16,24,27H,2,6,10-15,17H2,1H3,(H,26,29)/t24-,25-/m1/s1
InChIKeyGRQDORSSWQRCOX-JWQCQUIFSA-N
XLogP4.95
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide with MolForge

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Related Compounds

3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
CID 70416982
3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
CID 70534301
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
6-(2,4-dioxo-1H-quinazolin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4639143
2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate
CID 101344153
N-(furan-2-ylmethyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31848406
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
2-[[4-(furan-2-ylmethylamino)-4-oxobutanoyl]amino]acetic acid
CID 82042115
3-(azepan-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 109018473

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-(furan-2-ylmethyl)propanamide?
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-(furan-2-ylmethyl)propanamide (CID 70417409) is 3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide.
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-(furan-2-ylmethyl)propanamide?
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-(furan-2-ylmethyl)propanamide is CC[C@]1(CCC(=O)NCc2ccco2)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-(furan-2-ylmethyl)propanamide?
The InChIKey is GRQDORSSWQRCOX-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-2-25(13-10-22(29)26-17-18-7-5-16-30-18)12-6-14-28-15-11-20-19-8-3-4-9-21(19)27-23(20)24(25)28/h3-5,7-9,16,24,27H,2,6,10-15,17H2,1H3,(H,26,29)/t24-,25-/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-(furan-2-ylmethyl)propanamide?
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 405.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 70417409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).