methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate

C23H32N2O2 — CID 626504

IUPACmethyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
SMILESCCCCC1(CCC(=O)OC)CCCN2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C23H32N2O2/c1-3-4-12-23(14-10-20(26)27-2)13-7-15-25-16-11-18-17-8-5-6-9-19(17)24-21(18)22(23)25/h5-6,8-9,22,24H,3-4,7,10-16H2,1-2H3
InChIKeyLMSAZCFQBAYYPC-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.99
Rot. Bonds6

About methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate

methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate (PubChem CID 626504) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
PubChem CID626504
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Namemethyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
SMILESCCCCC1(CCC(=O)OC)CCCN2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C23H32N2O2/c1-3-4-12-23(14-10-20(26)27-2)13-7-15-25-16-11-18-17-8-5-6-9-19(17)24-21(18)22(23)25/h5-6,8-9,22,24H,3-4,7,10-16H2,1-2H3
InChIKeyLMSAZCFQBAYYPC-UHFFFAOYSA-N
XLogP4.99
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
[(1R,12bR)-1-propyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10149526
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-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propan-1-amine
CID 21406402
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate
CID 70417322
3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
CID 70534301
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
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-hydroxypropanoic acid
CID 22827346
N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 172842605
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoic acid
CID 131713638
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10286084

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate?
The IUPAC name of methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate (CID 626504) is methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate?
The canonical SMILES for methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate is CCCCC1(CCC(=O)OC)CCCN2CCc3c([nH]c4ccccc34)C21.
What is the InChIKey of methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate?
The InChIKey is LMSAZCFQBAYYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-3-4-12-23(14-10-20(26)27-2)13-7-15-25-16-11-18-17-8-5-6-9-19(17)24-21(18)22(23)25/h5-6,8-9,22,24H,3-4,7,10-16H2,1-2H3.
What are the key properties of methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate?
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate has a molecular weight of 368.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate is sourced from PubChem (CID 626504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).